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

C31H29N5O4S — CID 59766056

IUPACbenzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESO=C(NCc1ccc(NC(=O)[C@@H]2CSC(c3ccncc3)N2C(=O)OCc2ccccc2)cc1)Nc1ccccc1
InChIInChI=1S/C31H29N5O4S/c37-28(34-26-13-11-22(12-14-26)19-33-30(38)35-25-9-5-2-6-10-25)27-21-41-29(24-15-17-32-18-16-24)36(27)31(39)40-20-23-7-3-1-4-8-23/h1-18,27,29H,19-21H2,(H,34,37)(H2,33,35,38)/t27-,29?/m0/s1
InChIKeyYGMVYVATPBRLPD-BVOOQYFDSA-N
MW567.67 g/mol
LogP5.79
Rot. Bonds8

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

benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (PubChem CID 59766056) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
PubChem CID59766056
Molecular FormulaC31H29N5O4S
Molecular Weight567.67 g/mol
Exact Mass567.19
IUPAC Namebenzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESO=C(NCc1ccc(NC(=O)[C@@H]2CSC(c3ccncc3)N2C(=O)OCc2ccccc2)cc1)Nc1ccccc1
InChIInChI=1S/C31H29N5O4S/c37-28(34-26-13-11-22(12-14-26)19-33-30(38)35-25-9-5-2-6-10-25)27-21-41-29(24-15-17-32-18-16-24)36(27)31(39)40-20-23-7-3-1-4-8-23/h1-18,27,29H,19-21H2,(H,34,37)(H2,33,35,38)/t27-,29?/m0/s1
InChIKeyYGMVYVATPBRLPD-BVOOQYFDSA-N
XLogP5.79
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68806511
benzyl 4-(phenylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954293
benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24955378
2-[3-[[(4R)-3-phenylmethoxycarbonyl-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]amino]phenyl]acetic acid
CID 59766077
benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954665
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
(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
(2R)-2-(2-oxo-1H-pyridin-4-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68804132

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (CID 59766056) is benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is O=C(NCc1ccc(NC(=O)[C@@H]2CSC(c3ccncc3)N2C(=O)OCc2ccccc2)cc1)Nc1ccccc1.
What is the InChIKey of benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The InChIKey is YGMVYVATPBRLPD-BVOOQYFDSA-N. The full InChI is InChI=1S/C31H29N5O4S/c37-28(34-26-13-11-22(12-14-26)19-33-30(38)35-25-9-5-2-6-10-25)27-21-41-29(24-15-17-32-18-16-24)36(27)31(39)40-20-23-7-3-1-4-8-23/h1-18,27,29H,19-21H2,(H,34,37)(H2,33,35,38)/t27-,29?/m0/s1.
What are the key properties of benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate has a molecular weight of 567.67 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 59766056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).