benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

C30H26N4O4S — CID 24955378

IUPACbenzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESO=C(Nc1ccccc1)c1ccc(NC(=O)[C@@H]2CSC(c3ccncc3)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H26N4O4S/c35-27(32-24-9-5-2-6-10-24)22-11-13-25(14-12-22)33-28(36)26-20-39-29(23-15-17-31-18-16-23)34(26)30(37)38-19-21-7-3-1-4-8-21/h1-18,26,29H,19-20H2,(H,32,35)(H,33,36)/t26-,29?/m0/s1
InChIKeyLTKVACNMNQMIHW-QUWDGAPNSA-N
MW538.63 g/mol
LogP5.73
Rot. Bonds7

About benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (PubChem CID 24955378) has the molecular formula C30H26N4O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
PubChem CID24955378
Molecular FormulaC30H26N4O4S
Molecular Weight538.63 g/mol
Exact Mass538.17
IUPAC Namebenzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESO=C(Nc1ccccc1)c1ccc(NC(=O)[C@@H]2CSC(c3ccncc3)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H26N4O4S/c35-27(32-24-9-5-2-6-10-24)22-11-13-25(14-12-22)33-28(36)26-20-39-29(23-15-17-31-18-16-23)34(26)30(37)38-19-21-7-3-1-4-8-21/h1-18,26,29H,19-20H2,(H,32,35)(H,33,36)/t26-,29?/m0/s1
InChIKeyLTKVACNMNQMIHW-QUWDGAPNSA-N
XLogP5.73
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-(phenylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954293
benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954665
benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68806511
benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 59766056
2-[3-[[(4R)-3-phenylmethoxycarbonyl-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]amino]phenyl]acetic acid
CID 59766077
benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 24954662
benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 86621865
benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68803951
benzyl 4-[cyclopropyl(methoxycarbonyl)carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68806964
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate
CID 86621869
(2R,4R)-3-phenylmethoxycarbonyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804126
(2R)-3-phenylmethoxycarbonyl-2-pyridin-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804960

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (CID 24955378) is benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is O=C(Nc1ccccc1)c1ccc(NC(=O)[C@@H]2CSC(c3ccncc3)N2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The InChIKey is LTKVACNMNQMIHW-QUWDGAPNSA-N. The full InChI is InChI=1S/C30H26N4O4S/c35-27(32-24-9-5-2-6-10-24)22-11-13-25(14-12-22)33-28(36)26-20-39-29(23-15-17-31-18-16-23)34(26)30(37)38-19-21-7-3-1-4-8-21/h1-18,26,29H,19-20H2,(H,32,35)(H,33,36)/t26-,29?/m0/s1.
What are the key properties of benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 24955378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).