2-[(3S)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile

C17H15N7S — CID 58557123

IUPAC2-[(3S)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CCC[C@H](c3cnc4cnc5[nH]ccc5n34)C2)s1
InChIInChI=1S/C17H15N7S/c18-6-12-7-22-17(25-12)23-5-1-2-11(10-23)14-8-20-15-9-21-16-13(24(14)15)3-4-19-16/h3-4,7-9,11,19H,1-2,5,10H2/t11-/m0/s1
InChIKeyZAJKPMBMXUJLMW-NSHDSACASA-N
MW349.42 g/mol
LogP2.92
Rot. Bonds2

About 2-[(3S)-3-(1,5,7,10-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)-3-(1,5,7,10-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 58557123) has the molecular formula C17H15N7S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[(3S)-3-(1,5,7,10-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)-3-(1,5,7,10-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 CID58557123
Molecular FormulaC17H15N7S
Molecular Weight349.42 g/mol
Exact Mass349.11
IUPAC Name2-[(3S)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CCC[C@H](c3cnc4cnc5[nH]ccc5n34)C2)s1
InChIInChI=1S/C17H15N7S/c18-6-12-7-22-17(25-12)23-5-1-2-11(10-23)14-8-20-15-9-21-16-13(24(14)15)3-4-19-16/h3-4,7-9,11,19H,1-2,5,10H2/t11-/m0/s1
InChIKeyZAJKPMBMXUJLMW-NSHDSACASA-N
XLogP2.92
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-(1,5,7,10-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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Related Compounds

2-(1,3-Benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile
CID 67062274
US10981911, Example 41
CID 135142433
US10981911, Example 119
CID 135143138
2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-thiazol-5-amine
CID 10268999
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
2-[4-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]-1,3-thiazol-5-amine
CID 22282967
6-isopropyl-2-(2-thiazol-2-yl-imidazol-1-ylmethyl)-1H-imidazo[4,5-c]pyridine
CID 22380309
5-[[4-(3,5,8,10-Tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 58395467
5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile
CID 58557066
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
2-[(3R,4R)-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 58557184
5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile
CID 58557363

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,5,7,10-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)-3-(1,5,7,10-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 58557123) is 2-[(3S)-3-(1,5,7,10-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)-3-(1,5,7,10-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)-3-(1,5,7,10-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 N#Cc1cnc(N2CCC[C@H](c3cnc4cnc5[nH]ccc5n34)C2)s1.
What is the InChIKey of 2-[(3S)-3-(1,5,7,10-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 ZAJKPMBMXUJLMW-NSHDSACASA-N. The full InChI is InChI=1S/C17H15N7S/c18-6-12-7-22-17(25-12)23-5-1-2-11(10-23)14-8-20-15-9-21-16-13(24(14)15)3-4-19-16/h3-4,7-9,11,19H,1-2,5,10H2/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,5,7,10-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)-3-(1,5,7,10-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 349.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,5,7,10-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 58557123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).