(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

C23H29N5O4S — CID 23885279

IUPAC(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
SMILESNCCNC(=O)[C@H]1CC(N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)CCN1C(=O)c1cccs1
InChIInChI=1S/C23H29N5O4S/c24-10-11-25-22(29)20-14-19(9-12-26(20)23(30)21-2-1-13-33-21)27(17-7-8-17)15-16-3-5-18(6-4-16)28(31)32/h1-6,13,17,19-20H,7-12,14-15,24H2,(H,25,29)/t19?,20-/m1/s1
InChIKeyJGXSMCAHZCELNX-GFOWMXPYSA-N
MW471.58 g/mol
LogP2.37
Rot. Bonds9

About (2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide (PubChem CID 23885279) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is (2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
PubChem CID23885279
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
SMILESNCCNC(=O)[C@H]1CC(N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)CCN1C(=O)c1cccs1
InChIInChI=1S/C23H29N5O4S/c24-10-11-25-22(29)20-14-19(9-12-26(20)23(30)21-2-1-13-33-21)27(17-7-8-17)15-16-3-5-18(6-4-16)28(31)32/h1-6,13,17,19-20H,7-12,14-15,24H2,(H,25,29)/t19?,20-/m1/s1
InChIKeyJGXSMCAHZCELNX-GFOWMXPYSA-N
XLogP2.37
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23764765
N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23791721
N-(2-aminoethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 119382527
N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23732167
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23990374
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23738120
N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23967393
N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23737421
N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23905595
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 9465319
1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23908602
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23849089

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide (CID 23885279) is (2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide is NCCNC(=O)[C@H]1CC(N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)CCN1C(=O)c1cccs1.
What is the InChIKey of (2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
The InChIKey is JGXSMCAHZCELNX-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c24-10-11-25-22(29)20-14-19(9-12-26(20)23(30)21-2-1-13-33-21)27(17-7-8-17)15-16-3-5-18(6-4-16)28(31)32/h1-6,13,17,19-20H,7-12,14-15,24H2,(H,25,29)/t19?,20-/m1/s1.
What are the key properties of (2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 23885279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).