2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol

C42H50N10O4S2 — CID 159206305

IUPAC2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol
SMILESOC(CC1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1)c1nccs1.OC(c1nccs1)C1CCN(c2ncnc3cc(N4CCOCC4)ccc23)C1
InChIInChI=1S/C22H27N5O2S.C20H23N5O2S/c28-20(22-23-5-11-30-22)12-16-2-1-6-27(14-16)21-18-4-3-17(13-19(18)24-15-25-21)26-7-9-29-10-8-26;26-18(20-21-4-10-28-20)14-3-5-25(12-14)19-16-2-1-15(11-17(16)22-13-23-19)24-6-8-27-9-7-24/h3-5,11,13,15-16,20,28H,1-2,6-10,12,14H2;1-2,4,10-11,13-14,18,26H,3,5-9,12H2
InChIKeyKPXWUMFSPVDQTG-UHFFFAOYSA-N
MW823.06 g/mol
LogP5.75
Rot. Bonds9

About 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol

2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol (PubChem CID 159206305) has the molecular formula C42H50N10O4S2 and a molecular weight of 823.06 g/mol. Its IUPAC name is 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol
PubChem CID159206305
Molecular FormulaC42H50N10O4S2
Molecular Weight823.06 g/mol
Exact Mass822.35
IUPAC Name2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol
SMILESOC(CC1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1)c1nccs1.OC(c1nccs1)C1CCN(c2ncnc3cc(N4CCOCC4)ccc23)C1
InChIInChI=1S/C22H27N5O2S.C20H23N5O2S/c28-20(22-23-5-11-30-22)12-16-2-1-6-27(14-16)21-18-4-3-17(13-19(18)24-15-25-21)26-7-9-29-10-8-26;26-18(20-21-4-10-28-20)14-3-5-25(12-14)19-16-2-1-15(11-17(16)22-13-23-19)24-6-8-27-9-7-24/h3-5,11,13,15-16,20,28H,1-2,6-10,12,14H2;1-2,4,10-11,13-14,18,26H,3,5-9,12H2
InChIKeyKPXWUMFSPVDQTG-UHFFFAOYSA-N
XLogP5.75
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol?
The IUPAC name of 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol (CID 159206305) is 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol.
What is the SMILES notation for 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol?
The canonical SMILES for 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol is OC(CC1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1)c1nccs1.OC(c1nccs1)C1CCN(c2ncnc3cc(N4CCOCC4)ccc23)C1.
What is the InChIKey of 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol?
The InChIKey is KPXWUMFSPVDQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S.C20H23N5O2S/c28-20(22-23-5-11-30-22)12-16-2-1-6-27(14-16)21-18-4-3-17(13-19(18)24-15-25-21)26-7-9-29-10-8-26;26-18(20-21-4-10-28-20)14-3-5-25(12-14)19-16-2-1-15(11-17(16)22-13-23-19)24-6-8-27-9-7-24/h3-5,11,13,15-16,20,28H,1-2,6-10,12,14H2;1-2,4,10-11,13-14,18,26H,3,5-9,12H2.
What are the key properties of 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol?
2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol has a molecular weight of 823.06 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]-1-(1,3-thiazol-2-yl)ethanol;[1-(7-morpholin-4-ylquinazolin-4-yl)pyrrolidin-3-yl]-(1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 159206305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).