(9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C18H22N4O2S — CID 24959083

IUPAC(9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESC[C@H](CCc1cncs1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C18H22N4O2S/c1-11(5-6-12-9-19-10-25-12)20-15-7-8-22-16-13(17(15)23)3-2-4-14(16)21-18(22)24/h2-4,9-11,15,17,20,23H,5-8H2,1H3,(H,21,24)/t11-,15-,17-/m1/s1
InChIKeyCWIUHSKHANVCJX-RGYTYGDFSA-N
MW358.47 g/mol
LogP2.20
Rot. Bonds5

About (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

(9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 24959083) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name(9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID24959083
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESC[C@H](CCc1cncs1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C18H22N4O2S/c1-11(5-6-12-9-19-10-25-12)20-15-7-8-22-16-13(17(15)23)3-2-4-14(16)21-18(22)24/h2-4,9-11,15,17,20,23H,5-8H2,1H3,(H,21,24)/t11-,15-,17-/m1/s1
InChIKeyCWIUHSKHANVCJX-RGYTYGDFSA-N
XLogP2.20
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 24959083) is (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is C[C@H](CCc1cncs1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is CWIUHSKHANVCJX-RGYTYGDFSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-11(5-6-12-9-19-10-25-12)20-15-7-8-22-16-13(17(15)23)3-2-4-14(16)21-18(22)24/h2-4,9-11,15,17,20,23H,5-8H2,1H3,(H,21,24)/t11-,15-,17-/m1/s1.
What are the key properties of (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
(9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 358.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 24959083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).