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

C21H28ClN3O2S — CID 119621057

IUPACN-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCNC1CCCCCC1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H27N3O2S.ClH/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);1H
InChIKeyPDPTVIXBGHTUDO-UHFFFAOYSA-N
MW421.99 g/mol
LogP4.46
Rot. Bonds7

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

N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride (PubChem CID 119621057) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
PubChem CID119621057
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC NameN-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCNC1CCCCCC1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H27N3O2S.ClH/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);1H
InChIKeyPDPTVIXBGHTUDO-UHFFFAOYSA-N
XLogP4.46
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.46
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
CID 119621058
N-[3-[(2-amino-1-cyclohexylethyl)carbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119591586
N-[3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 18157126
N-[3-(2-phenoxyethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27758223
3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119621482
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
N-[3-[(2-amino-2-ethylbutyl)carbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119643191
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide
CID 8732814
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride (CID 119621057) is N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride is Cl.O=C(NCCNC1CCCCCC1)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride?
The InChIKey is PDPTVIXBGHTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S.ClH/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);1H.
What are the key properties of N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride?
N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 421.99 g/mol, XLogP of 4.46, 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;hydrochloride is sourced from PubChem (CID 119621057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).