(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide

C25H28N6O2 — CID 16662813

IUPAC(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)NCc1ccccc1
InChIInChI=1S/C25H28N6O2/c1-18-17-30(13-14-31(18)25(33)28-15-19-7-3-2-4-8-19)23-12-11-20(16-27-23)24(32)29-22-10-6-5-9-21(22)26/h2-12,16,18H,13-15,17,26H2,1H3,(H,28,33)(H,29,32)/t18-/m0/s1
InChIKeySSCIWSPSOGTVBY-SFHVURJKSA-N
MW444.54 g/mol
LogP3.34
Rot. Bonds5

About (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide

(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide (PubChem CID 16662813) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide
PubChem CID16662813
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)NCc1ccccc1
InChIInChI=1S/C25H28N6O2/c1-18-17-30(13-14-31(18)25(33)28-15-19-7-3-2-4-8-19)23-12-11-20(16-27-23)24(32)29-22-10-6-5-9-21(22)26/h2-12,16,18H,13-15,17,26H2,1H3,(H,28,33)(H,29,32)/t18-/m0/s1
InChIKeySSCIWSPSOGTVBY-SFHVURJKSA-N
XLogP3.34
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide (CID 16662813) is (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide is C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide?
The InChIKey is SSCIWSPSOGTVBY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-18-17-30(13-14-31(18)25(33)28-15-19-7-3-2-4-8-19)23-12-11-20(16-27-23)24(32)29-22-10-6-5-9-21(22)26/h2-12,16,18H,13-15,17,26H2,1H3,(H,28,33)(H,29,32)/t18-/m0/s1.
What are the key properties of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide?
(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-benzyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 16662813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).