N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C18H25N3OS — CID 71880223

IUPACN-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCn1cc(CCCNC(=O)c2cc3c(s2)CCCCCC3)cn1
InChIInChI=1S/C18H25N3OS/c1-21-13-14(12-20-21)7-6-10-19-18(22)17-11-15-8-4-2-3-5-9-16(15)23-17/h11-13H,2-10H2,1H3,(H,19,22)
InChIKeyAQTPLDMURMOVPM-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.50
Rot. Bonds5

About N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 71880223) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID71880223
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC NameN-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCn1cc(CCCNC(=O)c2cc3c(s2)CCCCCC3)cn1
InChIInChI=1S/C18H25N3OS/c1-21-13-14(12-20-21)7-6-10-19-18(22)17-11-15-8-4-2-3-5-9-16(15)23-17/h11-13H,2-10H2,1H3,(H,19,22)
InChIKeyAQTPLDMURMOVPM-UHFFFAOYSA-N
XLogP3.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47045551
3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
CID 103023903
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111458582
N-(5-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107319139
N-(5-hydroxypentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 107319192
N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107300227
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-(2-pyridin-3-ylethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 39560992
N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 62666403
N-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24538278
N-[3-(dimethylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 86978151
N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17249265

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 71880223) is N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is Cn1cc(CCCNC(=O)c2cc3c(s2)CCCCCC3)cn1.
What is the InChIKey of N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is AQTPLDMURMOVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-21-13-14(12-20-21)7-6-10-19-18(22)17-11-15-8-4-2-3-5-9-16(15)23-17/h11-13H,2-10H2,1H3,(H,19,22).
What are the key properties of N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 331.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 71880223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).