methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

C25H26N4O6S2 — CID 75061476

IUPACmethyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(Cc1cccnc1)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1cccs1
InChIInChI=1S/C25H26N4O6S2/c1-35-25(32)20(15-18-7-5-11-26-16-18)27-23(30)21-17-28(37(33,34)19-8-3-2-4-9-19)12-13-29(21)24(31)22-10-6-14-36-22/h2-11,14,16,20-21H,12-13,15,17H2,1H3,(H,27,30)
InChIKeyUCGUUVJWXAKPBE-UHFFFAOYSA-N
MW542.64 g/mol
LogP1.56
Rot. Bonds8

About methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 75061476) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID75061476
Molecular FormulaC25H26N4O6S2
Molecular Weight542.64 g/mol
Exact Mass542.13
IUPAC Namemethyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(Cc1cccnc1)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1cccs1
InChIInChI=1S/C25H26N4O6S2/c1-35-25(32)20(15-18-7-5-11-26-16-18)27-23(30)21-17-28(37(33,34)19-8-3-2-4-9-19)12-13-29(21)24(31)22-10-6-14-36-22/h2-11,14,16,20-21H,12-13,15,17H2,1H3,(H,27,30)
InChIKeyUCGUUVJWXAKPBE-UHFFFAOYSA-N
XLogP1.56
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-{[5-(3-Benzyl-ureido)-thiophene-3-carbonyl]-amino}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 9805222
N-(oxolan-2-ylmethyl)-2-(4-pyridyl)-2-[N-(2-thienylmethyl)-2-(1,1,3-trioxo(2-h ydrobenzo[d]isothiazol-2-yl))acetylamino]acetamide
CID 3192414
N-{(S)-1-Benzyl-2-oxo-2-[2-(5-pyridin-2-yl-thiophene-2-sulfonylamino)-ethylcarbamoyl]-ethyl}-benzamide
CID 44316033
N-[(2S)-1-[(4-cyano-1,1-dioxothian-4-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 145970433
((Cyclopentylcarbamoyl-pyridin-3-yl-methyl)-{2-[(thiophene-2-carbonyl)-amino]-acetyl}-amino)-acetic acid ethyl ester
CID 3211142
N-[2-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3211273
(2S)-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-6,7-dihydrothieno[3,2-c]pyridine-2-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid
CID 44326848
((Cyclohexylcarbamoyl-pyridin-3-yl-methyl)-{2-[(thiophene-2-carbonyl)-amino]-acetyl}-amino)-acetic acid ethyl ester
CID 3211277
methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 7113396
methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 40474988
methyl (2R)-2-[[(2R)-1-(benzenesulfonyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 44717031
(3S)-3-N-[(2S)-1-amino-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-N-propan-2-yl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide
CID 7113375

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 75061476) is methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is COC(=O)C(Cc1cccnc1)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1cccs1.
What is the InChIKey of methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is UCGUUVJWXAKPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-35-25(32)20(15-18-7-5-11-26-16-18)27-23(30)21-17-28(37(33,34)19-8-3-2-4-9-19)12-13-29(21)24(31)22-10-6-14-36-22/h2-11,14,16,20-21H,12-13,15,17H2,1H3,(H,27,30).
What are the key properties of methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 542.64 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 75061476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).