2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile

C18H17N7OS — CID 15953431

IUPAC2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESC[C@@H]1CCN(c2ncc(C#N)s2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C18H17N7OS/c1-10-3-5-24(18-22-7-11(6-19)27-18)9-14(10)25-15-12-2-4-20-16(12)21-8-13(15)23-17(25)26/h2,4,7-8,10,14H,3,5,9H2,1H3,(H,20,21)(H,23,26)/t10-,14+/m1/s1
InChIKeyPKPQEMONUBMFBQ-YGRLFVJLSA-N
MW379.45 g/mol
LogP2.62
Rot. Bonds2

About 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile

2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 15953431) has the molecular formula C18H17N7OS and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
PubChem CID15953431
Molecular FormulaC18H17N7OS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESC[C@@H]1CCN(c2ncc(C#N)s2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C18H17N7OS/c1-10-3-5-24(18-22-7-11(6-19)27-18)9-14(10)25-15-12-2-4-20-16(12)21-8-13(15)23-17(25)26/h2,4,7-8,10,14H,3,5,9H2,1H3,(H,20,21)(H,23,26)/t10-,14+/m1/s1
InChIKeyPKPQEMONUBMFBQ-YGRLFVJLSA-N
XLogP2.62
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile (CID 15953431) is 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile is C[C@@H]1CCN(c2ncc(C#N)s2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.
What is the InChIKey of 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is PKPQEMONUBMFBQ-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H17N7OS/c1-10-3-5-24(18-22-7-11(6-19)27-18)9-14(10)25-15-12-2-4-20-16(12)21-8-13(15)23-17(25)26/h2,4,7-8,10,14H,3,5,9H2,1H3,(H,20,21)(H,23,26)/t10-,14+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 379.45 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 15953431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).