(2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide

C21H31N5O3 — CID 31694438

IUPAC(2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CCCC1)N1CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H31N5O3/c1-16(20(28)24-21(29)23-18-9-5-6-10-18)26-13-11-25(12-14-26)15-19(27)22-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3,(H,22,27)(H2,23,24,28,29)/t16-/m0/s1
InChIKeyMGUPSKSGTLUGFN-INIZCTEOSA-N
MW401.51 g/mol
LogP1.40
Rot. Bonds6

About (2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide

(2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide (PubChem CID 31694438) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide
PubChem CID31694438
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name(2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CCCC1)N1CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H31N5O3/c1-16(20(28)24-21(29)23-18-9-5-6-10-18)26-13-11-25(12-14-26)15-19(27)22-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3,(H,22,27)(H2,23,24,28,29)/t16-/m0/s1
InChIKeyMGUPSKSGTLUGFN-INIZCTEOSA-N
XLogP1.40
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51626907
2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide
CID 55511454
(2S)-N-(cyclopentylcarbamoyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250310
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 62310082
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9257137
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 46662484
2-[4-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazin-1-yl]-N-phenylacetamide
CID 31691823
(2R)-N-cyclohexyl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51627460
N-(cyclohexylcarbamoyl)-2-(4-phenylpiperidin-1-yl)propanamide
CID 55544187
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 8743246
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30738137
(2S)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 30739585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide (CID 31694438) is (2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide is C[C@@H](C(=O)NC(=O)NC1CCCC1)N1CCN(CC(=O)Nc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide?
The InChIKey is MGUPSKSGTLUGFN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-16(20(28)24-21(29)23-18-9-5-6-10-18)26-13-11-25(12-14-26)15-19(27)22-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3,(H,22,27)(H2,23,24,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide?
(2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide has a molecular weight of 401.51 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide is sourced from PubChem (CID 31694438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).