N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

C20H26N4O3S — CID 143400483

IUPACN-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCC(=O)NCNC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C1CCNCC1
InChIInChI=1S/C20H26N4O3S/c1-13(25)22-12-23-20(27)17(24-19(26)14-6-8-21-9-7-14)10-15-11-28-18-5-3-2-4-16(15)18/h2-5,11,14,17,21H,6-10,12H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t17-/m1/s1
InChIKeyKPZCDAUKMLPVDK-QGZVFWFLSA-N
MW402.52 g/mol
LogP1.14
Rot. Bonds7

About N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 143400483) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID143400483
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCC(=O)NCNC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C1CCNCC1
InChIInChI=1S/C20H26N4O3S/c1-13(25)22-12-23-20(27)17(24-19(26)14-6-8-21-9-7-14)10-15-11-28-18-5-3-2-4-16(15)18/h2-5,11,14,17,21H,6-10,12H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t17-/m1/s1
InChIKeyKPZCDAUKMLPVDK-QGZVFWFLSA-N
XLogP1.14
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.14
H-Bond Donors ≤ 54
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

N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 143400407
N-[2-(1-benzothiophen-3-yl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119296481
N-[1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 143760622
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 89380990
N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene
CID 143400485
4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide
CID 53482204
methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140
N-[1-[(4-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163331694
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide
CID 163641377
N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide
CID 142861736
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxopropan-2-yl]acetamide
CID 87362441

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 143400483) is N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is CC(=O)NCNC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C1CCNCC1.
What is the InChIKey of N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is KPZCDAUKMLPVDK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13(25)22-12-23-20(27)17(24-19(26)14-6-8-21-9-7-14)10-15-11-28-18-5-3-2-4-16(15)18/h2-5,11,14,17,21H,6-10,12H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t17-/m1/s1.
What are the key properties of N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 143400483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).