[(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate

C17H26ClN3O3S — CID 174994435

IUPAC[(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate
SMILESCCNC(C[C@H](C)NC(=O)c1ccc(Cl)s1)OC(=O)N1CCCCC1
InChIInChI=1S/C17H26ClN3O3S/c1-3-19-15(24-17(23)21-9-5-4-6-10-21)11-12(2)20-16(22)13-7-8-14(18)25-13/h7-8,12,15,19H,3-6,9-11H2,1-2H3,(H,20,22)/t12-,15?/m0/s1
InChIKeyBQMYATMHBCIHMW-SFVWDYPZSA-N
MW387.93 g/mol
LogP3.47
Rot. Bonds7

About [(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate

[(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate (PubChem CID 174994435) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is [(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate
PubChem CID174994435
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Name[(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate
SMILESCCNC(C[C@H](C)NC(=O)c1ccc(Cl)s1)OC(=O)N1CCCCC1
InChIInChI=1S/C17H26ClN3O3S/c1-3-19-15(24-17(23)21-9-5-4-6-10-21)11-12(2)20-16(22)13-7-8-14(18)25-13/h7-8,12,15,19H,3-6,9-11H2,1-2H3,(H,20,22)/t12-,15?/m0/s1
InChIKeyBQMYATMHBCIHMW-SFVWDYPZSA-N
XLogP3.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-ethylbutyl] piperidine-1-carboxylate
CID 137372945
N-(1-aminopropan-2-yl)-5-chlorothiophene-2-carboxamide
CID 63733398
5-chloro-N-[(2R)-1-hydroxypropan-2-yl]thiophene-2-carboxamide
CID 79030843
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
5-chloro-N-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]thiophene-2-carboxamide
CID 3490004
phenyl 4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137372890
5-chloro-N-(1-cyclohexyl-3-methylbutyl)thiophene-2-carboxamide
CID 161296581
4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylic acid
CID 137372825
5-chloro-N-propan-2-yloxythiophene-2-carboxamide
CID 131162409
5-chloro-N-[(1S)-1-cyclohexylethyl]thiophene-2-carboxamide
CID 159200384
N-(5-bromopentan-2-yl)-5-chlorothiophene-2-carboxamide
CID 114316562
1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone
CID 54938054

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate?
The IUPAC name of [(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate (CID 174994435) is [(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate.
What is the SMILES notation for [(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate?
The canonical SMILES for [(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate is CCNC(C[C@H](C)NC(=O)c1ccc(Cl)s1)OC(=O)N1CCCCC1.
What is the InChIKey of [(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate?
The InChIKey is BQMYATMHBCIHMW-SFVWDYPZSA-N. The full InChI is InChI=1S/C17H26ClN3O3S/c1-3-19-15(24-17(23)21-9-5-4-6-10-21)11-12(2)20-16(22)13-7-8-14(18)25-13/h7-8,12,15,19H,3-6,9-11H2,1-2H3,(H,20,22)/t12-,15?/m0/s1.
What are the key properties of [(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate?
[(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate has a molecular weight of 387.93 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-(ethylamino)butyl] piperidine-1-carboxylate is sourced from PubChem (CID 174994435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).