N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride

C17H28ClN3O2S — CID 119589940

IUPACN-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
SMILESCl.NCC(NC(=O)CCCNC(=O)c1ccsc1)C1CCCCC1
InChIInChI=1S/C17H27N3O2S.ClH/c18-11-15(13-5-2-1-3-6-13)20-16(21)7-4-9-19-17(22)14-8-10-23-12-14;/h8,10,12-13,15H,1-7,9,11,18H2,(H,19,22)(H,20,21);1H
InChIKeyYAXLTKUITKXEHB-UHFFFAOYSA-N
MW373.95 g/mol
LogP2.70
Rot. Bonds8

About N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride

N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride (PubChem CID 119589940) has the molecular formula C17H28ClN3O2S and a molecular weight of 373.95 g/mol. Its IUPAC name is N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
PubChem CID119589940
Molecular FormulaC17H28ClN3O2S
Molecular Weight373.95 g/mol
Exact Mass373.16
IUPAC NameN-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
SMILESCl.NCC(NC(=O)CCCNC(=O)c1ccsc1)C1CCCCC1
InChIInChI=1S/C17H27N3O2S.ClH/c18-11-15(13-5-2-1-3-6-13)20-16(21)7-4-9-19-17(22)14-8-10-23-12-14;/h8,10,12-13,15H,1-7,9,11,18H2,(H,19,22)(H,20,21);1H
InChIKeyYAXLTKUITKXEHB-UHFFFAOYSA-N
XLogP2.70
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 52.70
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-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]benzamide
CID 119591993
2-cyclopropyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]acetic acid
CID 119214036
N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]-2,4-difluorobenzamide
CID 119590822
N-[3-[(2-amino-1-cyclohexylethyl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 119591532
N-(2-amino-1-cyclohexylethyl)-4-(methylamino)butanamide
CID 122080634
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
N-[3-(3-cyclohexylpropylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 46437044
N-(2-amino-1-cyclohexylethyl)pentanamide;hydrochloride
CID 119589343
N-[3-[(2-amino-1-cyclohexylethyl)amino]-3-oxopropyl]furan-2-carboxamide;hydrochloride
CID 119589410
2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
CID 119224156
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]thiophene-3-carboxamide
CID 95292148
N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide
CID 18154527

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride (CID 119589940) is N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride is Cl.NCC(NC(=O)CCCNC(=O)c1ccsc1)C1CCCCC1.
What is the InChIKey of N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride?
The InChIKey is YAXLTKUITKXEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.ClH/c18-11-15(13-5-2-1-3-6-13)20-16(21)7-4-9-19-17(22)14-8-10-23-12-14;/h8,10,12-13,15H,1-7,9,11,18H2,(H,19,22)(H,20,21);1H.
What are the key properties of N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride?
N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride has a molecular weight of 373.95 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 119589940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).