N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide

C22H27N5O3 — CID 52897814

IUPACN-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C22H27N5O3/c1-16(21(29)25-19-8-6-7-18(15-19)24-17(2)28)23-22(30)27-13-11-26(12-14-27)20-9-4-3-5-10-20/h3-10,15-16H,11-14H2,1-2H3,(H,23,30)(H,24,28)(H,25,29)/t16-/m0/s1
InChIKeyULJKHDKIAGNBIK-INIZCTEOSA-N
MW409.49 g/mol
LogP2.50
Rot. Bonds5

About N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide

N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide (PubChem CID 52897814) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
PubChem CID52897814
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C22H27N5O3/c1-16(21(29)25-19-8-6-7-18(15-19)24-17(2)28)23-22(30)27-13-11-26(12-14-27)20-9-4-3-5-10-20/h3-10,15-16H,11-14H2,1-2H3,(H,23,30)(H,24,28)(H,25,29)/t16-/m0/s1
InChIKeyULJKHDKIAGNBIK-INIZCTEOSA-N
XLogP2.50
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395003
N-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide
CID 97267720
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)piperazine-1-carboxamide
CID 71691696
N-[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 96564267
N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829736
4-(3-acetamidophenyl)-N-butan-2-ylpiperazine-1-carboxamide
CID 113104364
4-(4-fluorophenyl)-N-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 95395014
4-(3-chlorophenyl)-N-[(2S)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperazine-1-carboxamide
CID 52899872
N-[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395341
N-[(2R)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95394943
4-(4-acetamidophenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 113107336
N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52902639

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide (CID 52897814) is N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide is CC(=O)Nc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is ULJKHDKIAGNBIK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-16(21(29)25-19-8-6-7-18(15-19)24-17(2)28)23-22(30)27-13-11-26(12-14-27)20-9-4-3-5-10-20/h3-10,15-16H,11-14H2,1-2H3,(H,23,30)(H,24,28)(H,25,29)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?
N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 52897814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).