N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C15H19N3OS — CID 115629881

IUPACN-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCc1cn[nH]c1NC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C15H19N3OS/c1-10-9-16-18-14(10)17-15(19)13-8-11-6-4-2-3-5-7-12(11)20-13/h8-9H,2-7H2,1H3,(H2,16,17,18,19)
InChIKeyJBDIHVBINUPGSO-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.69
Rot. Bonds2

About N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 115629881) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID115629881
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC NameN-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCc1cn[nH]c1NC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C15H19N3OS/c1-10-9-16-18-14(10)17-15(19)13-8-11-6-4-2-3-5-7-12(11)20-13/h8-9H,2-7H2,1H3,(H2,16,17,18,19)
InChIKeyJBDIHVBINUPGSO-UHFFFAOYSA-N
XLogP3.69
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60794958
N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 115593028
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-(1H-1,2,4-triazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659864
N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2679162
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010
N-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 146089634
N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2671075
N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7913721
N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 1247581
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 112807865

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 115629881) is N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is Cc1cn[nH]c1NC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is JBDIHVBINUPGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-10-9-16-18-14(10)17-15(19)13-8-11-6-4-2-3-5-7-12(11)20-13/h8-9H,2-7H2,1H3,(H2,16,17,18,19).
What are the key properties of N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 289.40 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 115629881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).