(1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C20H21N3O3S — CID 71836814

IUPAC(1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H21N3O3S/c1-12(24)13-4-6-15(7-5-13)21-20(26)23-11-14-9-16(23)10-17(14)22-19(25)18-3-2-8-27-18/h2-8,14,16-17H,9-11H2,1H3,(H,21,26)(H,22,25)/t14-,16-,17-/m0/s1
InChIKeyUPTCDBXAHAFARB-XIRDDKMYSA-N
MW383.47 g/mol
LogP3.38
Rot. Bonds4

About (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 71836814) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID71836814
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H21N3O3S/c1-12(24)13-4-6-15(7-5-13)21-20(26)23-11-14-9-16(23)10-17(14)22-19(25)18-3-2-8-27-18/h2-8,14,16-17H,9-11H2,1H3,(H,21,26)(H,22,25)/t14-,16-,17-/m0/s1
InChIKeyUPTCDBXAHAFARB-XIRDDKMYSA-N
XLogP3.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

N-[2-(2-ethoxyacetyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156602249
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 87052826
N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156601660
N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 87052842
N-[2-(2,4-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156602235
N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 87052824
5-benzamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156609917
N-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22775651
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662203
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]acetamide
CID 809220
N-[4-[(4-ethylcyclohexyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 112816443

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 71836814) is (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide is CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2cccs2)cc1.
What is the InChIKey of (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is UPTCDBXAHAFARB-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12(24)13-4-6-15(7-5-13)21-20(26)23-11-14-9-16(23)10-17(14)22-19(25)18-3-2-8-27-18/h2-8,14,16-17H,9-11H2,1H3,(H,21,26)(H,22,25)/t14-,16-,17-/m0/s1.
What are the key properties of (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 71836814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).