N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

C21H27N3O2S — CID 119621058

IUPACN-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCCNC1CCCCCC1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H27N3O2S/c25-20(23-13-12-22-17-8-3-1-2-4-9-17)16-7-5-10-18(15-16)24-21(26)19-11-6-14-27-19/h5-7,10-11,14-15,17,22H,1-4,8-9,12-13H2,(H,23,25)(H,24,26)
InChIKeyJEJMTUBCZZTLAL-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.04
Rot. Bonds7

About N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 119621058) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID119621058
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCCNC1CCCCCC1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H27N3O2S/c25-20(23-13-12-22-17-8-3-1-2-4-9-17)16-7-5-10-18(15-16)24-21(26)19-11-6-14-27-19/h5-7,10-11,14-15,17,22H,1-4,8-9,12-13H2,(H,23,25)(H,24,26)
InChIKeyJEJMTUBCZZTLAL-UHFFFAOYSA-N
XLogP4.04
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119621057
N-[3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 18157126
N-[3-[(2-amino-1-cyclohexylethyl)carbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119591586
N-[3-(2-phenoxyethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27758223
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55660173
N-[3-(3-piperazin-1-ylpropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 119393887
N-[4-[3-(cyclopropylcarbamoyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
CID 26110881
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 55380108
3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119621482
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide
CID 8732814
N-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 119563326
N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55386652

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 119621058) is N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is O=C(NCCNC1CCCCCC1)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is JEJMTUBCZZTLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-20(23-13-12-22-17-8-3-1-2-4-9-17)16-7-5-10-18(15-16)24-21(26)19-11-6-14-27-19/h5-7,10-11,14-15,17,22H,1-4,8-9,12-13H2,(H,23,25)(H,24,26).
What are the key properties of N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 119621058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).