1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C20H21N5OS — CID 128605086

IUPAC1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCCC2)N1Cc2cnn(-c3ccccc3)c2C1
InChIInChI=1S/C20H21N5OS/c26-20(23-19-22-16-9-5-2-6-10-18(16)27-19)24-12-14-11-21-25(17(14)13-24)15-7-3-1-4-8-15/h1,3-4,7-8,11H,2,5-6,9-10,12-13H2,(H,22,23,26)
InChIKeyBATMCWHQKFGCMR-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.15
Rot. Bonds2

About 1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 128605086) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID128605086
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCCC2)N1Cc2cnn(-c3ccccc3)c2C1
InChIInChI=1S/C20H21N5OS/c26-20(23-19-22-16-9-5-2-6-10-18(16)27-19)24-12-14-11-21-25(17(14)13-24)15-7-3-1-4-8-15/h1,3-4,7-8,11H,2,5-6,9-10,12-13H2,(H,22,23,26)
InChIKeyBATMCWHQKFGCMR-UHFFFAOYSA-N
XLogP4.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-phenylpyrazol-4-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825128
3-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-1-carboxamide
CID 126900146
5-propan-2-yl-1-pyridin-2-yl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrazole-4-carboxamide
CID 46427351
2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 119300564
3-hydroxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-1-carboxamide
CID 91641522
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 56809268
4-hydroxy-1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrazole-3-carboxamide
CID 112808240
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
(3S)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81126323
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-methyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 33041157
2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 128605086) is 1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is O=C(Nc1nc2c(s1)CCCCC2)N1Cc2cnn(-c3ccccc3)c2C1.
What is the InChIKey of 1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is BATMCWHQKFGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c26-20(23-19-22-16-9-5-2-6-10-18(16)27-19)24-12-14-11-21-25(17(14)13-24)15-7-3-1-4-8-15/h1,3-4,7-8,11H,2,5-6,9-10,12-13H2,(H,22,23,26).
What are the key properties of 1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 128605086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).