5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile

C12H15ClN4S — CID 95622923

IUPAC5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCCN2CCC[C@@H]2C1
InChIInChI=1S/C12H15ClN4S/c13-11-10(7-14)12(18-15-11)17-6-2-5-16-4-1-3-9(16)8-17/h9H,1-6,8H2/t9-/m1/s1
InChIKeyFFRGTDPFDGHWFV-SECBINFHSA-N
MW282.80 g/mol
LogP2.34
Rot. Bonds1

About 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile

5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile (PubChem CID 95622923) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile
PubChem CID95622923
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCCN2CCC[C@@H]2C1
InChIInChI=1S/C12H15ClN4S/c13-11-10(7-14)12(18-15-11)17-6-2-5-16-4-1-3-9(16)8-17/h9H,1-6,8H2/t9-/m1/s1
InChIKeyFFRGTDPFDGHWFV-SECBINFHSA-N
XLogP2.34
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile with MolForge

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Related Compounds

methyl 2-[1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidin-3-yl]-2-methylpropanoate
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3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
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3-amino-5-(4-cyclopentylpiperazin-1-yl)-1,2-thiazole-4-carbonitrile
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N-(5-bromo-2-pyridinyl)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidine-3-carboxamide
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3-chloro-5-[2-(furan-2-yl)morpholin-4-yl]-1,2-thiazole-4-carbonitrile
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3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile
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[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate
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3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile
CID 133276178
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-cyclopropylthiophene-2-carbonitrile
CID 103505429
3-chloro-5-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile (CID 95622923) is 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCCN2CCC[C@@H]2C1.
What is the InChIKey of 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile?
The InChIKey is FFRGTDPFDGHWFV-SECBINFHSA-N. The full InChI is InChI=1S/C12H15ClN4S/c13-11-10(7-14)12(18-15-11)17-6-2-5-16-4-1-3-9(16)8-17/h9H,1-6,8H2/t9-/m1/s1.
What are the key properties of 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile?
5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile has a molecular weight of 282.80 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 95622923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).