2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile

C18H17N7S — CID 58557153

IUPAC2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESC[C@H]1CCN(c2ncc(C#N)s2)C[C@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H17N7S/c1-11-3-5-24(18-23-9-13(6-19)26-18)10-14(11)17-22-8-12-7-21-16-15(25(12)17)2-4-20-16/h2,4,7-9,11,14,20H,3,5,10H2,1H3/t11-,14+/m0/s1
InChIKeyICUFXRJFOZMTJS-SMDDNHRTSA-N
MW363.45 g/mol
LogP3.17
Rot. Bonds2

About 2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile

2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 58557153) has the molecular formula C18H17N7S and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
PubChem CID58557153
Molecular FormulaC18H17N7S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESC[C@H]1CCN(c2ncc(C#N)s2)C[C@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H17N7S/c1-11-3-5-24(18-23-9-13(6-19)26-18)10-14(11)17-22-8-12-7-21-16-15(25(12)17)2-4-20-16/h2,4,7-9,11,14,20H,3,5,10H2,1H3/t11-,14+/m0/s1
InChIKeyICUFXRJFOZMTJS-SMDDNHRTSA-N
XLogP3.17
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-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-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile (CID 58557153) is 2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile is C[C@H]1CCN(c2ncc(C#N)s2)C[C@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is ICUFXRJFOZMTJS-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H17N7S/c1-11-3-5-24(18-23-9-13(6-19)26-18)10-14(11)17-22-8-12-7-21-16-15(25(12)17)2-4-20-16/h2,4,7-9,11,14,20H,3,5,10H2,1H3/t11-,14+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 363.45 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58557153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).