N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide

C15H16F2N4O2S — CID 4770408

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCCCC2
InChIInChI=1S/C15H16F2N4O2S/c16-15(17)21-7-6-9(20-21)13(23)19-14-11(12(18)22)8-4-2-1-3-5-10(8)24-14/h6-7,15H,1-5H2,(H2,18,22)(H,19,23)
InChIKeyZKQZUBDLVRFYNJ-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.96
Rot. Bonds4

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 4770408) has the molecular formula C15H16F2N4O2S and a molecular weight of 354.38 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID4770408
Molecular FormulaC15H16F2N4O2S
Molecular Weight354.38 g/mol
Exact Mass354.10
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCCCC2
InChIInChI=1S/C15H16F2N4O2S/c16-15(17)21-7-6-9(20-21)13(23)19-14-11(12(18)22)8-4-2-1-3-5-10(8)24-14/h6-7,15H,1-5H2,(H2,18,22)(H,19,23)
InChIKeyZKQZUBDLVRFYNJ-UHFFFAOYSA-N
XLogP2.96
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4766382
2-[(2,3,6-trichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171118
2-[[4-(difluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17460626
2-[(2,5-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4766689
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinoxaline-2-carboxamide
CID 17490319
2-[(5-bromothiophene-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4061766
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide (CID 4770408) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide is NC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCCCC2.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is ZKQZUBDLVRFYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2S/c16-15(17)21-7-6-9(20-21)13(23)19-14-11(12(18)22)8-4-2-1-3-5-10(8)24-14/h6-7,15H,1-5H2,(H2,18,22)(H,19,23).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 354.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4770408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).