(S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol

C86H108N24O8S4 — CID 158717721

IUPAC(S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol
SMILESC[C@@](O)(c1nccs1)[C@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1.Cc1cnc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)s1.Cc1nc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)sc1C.Cc1nc([C@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)sc1C
InChIInChI=1S/2C22H28N6O2S.2C21H26N6O2S/c2*1-14-15(2)31-22(23-14)20(29)16-4-3-7-28(13-16)21-18-6-5-17(12-19(18)24-26-25-21)27-8-10-30-11-9-27;1-21(28,20-22-6-12-30-20)15-3-2-7-27(14-15)19-17-5-4-16(13-18(17)23-25-24-19)26-8-10-29-11-9-26;1-14-12-22-21(30-14)19(28)15-3-2-6-27(13-15)20-17-5-4-16(11-18(17)23-25-24-20)26-7-9-29-10-8-26/h2*5-6,12,16,20,29H,3-4,7-11,13H2,1-2H3;4-6,12-13,15,28H,2-3,7-11,14H2,1H3;4-5,11-12,15,19,28H,2-3,6-10,13H2,1H3/t2*16-,20-;15-,21-;15-,19-/m1000/s1
InChIKeyIJNJDXMDWOXOJF-BUUKETGHSA-N
MW1734.24 g/mol
LogP10.79
Rot. Bonds16

About (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol

(S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol (PubChem CID 158717721) has the molecular formula C86H108N24O8S4 and a molecular weight of 1734.24 g/mol. Its IUPAC name is (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name(S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol
PubChem CID158717721
Molecular FormulaC86H108N24O8S4
Molecular Weight1734.24 g/mol
Exact Mass1732.77
IUPAC Name(S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol
SMILESC[C@@](O)(c1nccs1)[C@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1.Cc1cnc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)s1.Cc1nc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)sc1C.Cc1nc([C@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)sc1C
InChIInChI=1S/2C22H28N6O2S.2C21H26N6O2S/c2*1-14-15(2)31-22(23-14)20(29)16-4-3-7-28(13-16)21-18-6-5-17(12-19(18)24-26-25-21)27-8-10-30-11-9-27;1-21(28,20-22-6-12-30-20)15-3-2-7-27(14-15)19-17-5-4-16(13-18(17)23-25-24-19)26-8-10-29-11-9-26;1-14-12-22-21(30-14)19(28)15-3-2-6-27(13-15)20-17-5-4-16(11-18(17)23-25-24-20)26-7-9-29-10-8-26/h2*5-6,12,16,20,29H,3-4,7-11,13H2,1-2H3;4-6,12-13,15,28H,2-3,7-11,14H2,1H3;4-5,11-12,15,19,28H,2-3,6-10,13H2,1H3/t2*16-,20-;15-,21-;15-,19-/m1000/s1
InChIKeyIJNJDXMDWOXOJF-BUUKETGHSA-N
XLogP10.79
TPSA350.00 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds16
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.24
LogP ≤ 510.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Analyze (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol?
The IUPAC name of (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol (CID 158717721) is (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol?
The canonical SMILES for (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol is C[C@@](O)(c1nccs1)[C@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1.Cc1cnc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)s1.Cc1nc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)sc1C.Cc1nc([C@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)sc1C.
What is the InChIKey of (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol?
The InChIKey is IJNJDXMDWOXOJF-BUUKETGHSA-N. The full InChI is InChI=1S/2C22H28N6O2S.2C21H26N6O2S/c2*1-14-15(2)31-22(23-14)20(29)16-4-3-7-28(13-16)21-18-6-5-17(12-19(18)24-26-25-21)27-8-10-30-11-9-27;1-21(28,20-22-6-12-30-20)15-3-2-7-27(14-15)19-17-5-4-16(13-18(17)23-25-24-19)26-8-10-29-11-9-26;1-14-12-22-21(30-14)19(28)15-3-2-6-27(13-15)20-17-5-4-16(11-18(17)23-25-24-20)26-7-9-29-10-8-26/h2*5-6,12,16,20,29H,3-4,7-11,13H2,1-2H3;4-6,12-13,15,28H,2-3,7-11,14H2,1H3;4-5,11-12,15,19,28H,2-3,6-10,13H2,1H3/t2*16-,20-;15-,21-;15-,19-/m1000/s1.
What are the key properties of (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol?
(S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol has a molecular weight of 1734.24 g/mol, XLogP of 10.79, 16 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(R)-(4,5-dimethyl-1,3-thiazol-2-yl)-[(3R)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(S)-(5-methyl-1,3-thiazol-2-yl)-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methanol;(1S)-1-[(3S)-1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 158717721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).