N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide

C18H22N2O2S — CID 75373415

IUPACN-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide
SMILESCc1cc(NC(=O)C2CC2)sc1C(=O)N1CC2CC=CCC2C1
InChIInChI=1S/C18H22N2O2S/c1-11-8-15(19-17(21)12-6-7-12)23-16(11)18(22)20-9-13-4-2-3-5-14(13)10-20/h2-3,8,12-14H,4-7,9-10H2,1H3,(H,19,21)
InChIKeyZNQULIGOLSMSQM-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.44
Rot. Bonds3

About N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide

N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide (PubChem CID 75373415) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide
PubChem CID75373415
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide
SMILESCc1cc(NC(=O)C2CC2)sc1C(=O)N1CC2CC=CCC2C1
InChIInChI=1S/C18H22N2O2S/c1-11-8-15(19-17(21)12-6-7-12)23-16(11)18(22)20-9-13-4-2-3-5-14(13)10-20/h2-3,8,12-14H,4-7,9-10H2,1H3,(H,19,21)
InChIKeyZNQULIGOLSMSQM-UHFFFAOYSA-N
XLogP3.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-ethylpiperazine-1-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 78833699
N-[4-methyl-5-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 78840221
N-[5-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 26052004
5-(cyclopropanecarbonylamino)-N-[4-(cyclopropanecarbonylamino)phenyl]-3-methylthiophene-2-carboxamide
CID 41266546
N-[5-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 78856408
N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 16961757
5-(cyclopropanecarbonylamino)-N-(1-hydroxypropan-2-yl)-3-methylthiophene-2-carboxamide
CID 110887462
5-(cyclopropanecarbonylamino)-N-(2,5-dimethylphenyl)-3-methylthiophene-2-carboxamide
CID 41356570
N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 43041317
5-(cyclopropanecarbonylamino)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]thiophene-2-carboxamide
CID 24666464
5-(cyclopropanecarbonylamino)-N-(1-hydroxybutan-2-yl)-3-methylthiophene-2-carboxamide
CID 110886322
5-(cyclopropanecarbonylamino)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thiophene-2-carboxamide
CID 78835001

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide (CID 75373415) is N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide is Cc1cc(NC(=O)C2CC2)sc1C(=O)N1CC2CC=CCC2C1.
What is the InChIKey of N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide?
The InChIKey is ZNQULIGOLSMSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-11-8-15(19-17(21)12-6-7-12)23-16(11)18(22)20-9-13-4-2-3-5-14(13)10-20/h2-3,8,12-14H,4-7,9-10H2,1H3,(H,19,21).
What are the key properties of N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide?
N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 75373415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).