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

C32H30N4O4S — CID 68806511

IUPACbenzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESO=C(Cc1ccc(NC(=O)C2CSC(c3ccncc3)N2C(=O)OCc2ccccc2)cc1)NCc1ccccc1
InChIInChI=1S/C32H30N4O4S/c37-29(34-20-24-7-3-1-4-8-24)19-23-11-13-27(14-12-23)35-30(38)28-22-41-31(26-15-17-33-18-16-26)36(28)32(39)40-21-25-9-5-2-6-10-25/h1-18,28,31H,19-22H2,(H,34,37)(H,35,38)
InChIKeyBWRNFSHRXLAPAM-UHFFFAOYSA-N
MW566.68 g/mol
LogP5.33
Rot. Bonds9

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

benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (PubChem CID 68806511) has the molecular formula C32H30N4O4S and a molecular weight of 566.68 g/mol. Its IUPAC name is benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
PubChem CID68806511
Molecular FormulaC32H30N4O4S
Molecular Weight566.68 g/mol
Exact Mass566.20
IUPAC Namebenzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESO=C(Cc1ccc(NC(=O)C2CSC(c3ccncc3)N2C(=O)OCc2ccccc2)cc1)NCc1ccccc1
InChIInChI=1S/C32H30N4O4S/c37-29(34-20-24-7-3-1-4-8-24)19-23-11-13-27(14-12-23)35-30(38)28-22-41-31(26-15-17-33-18-16-26)36(28)32(39)40-21-25-9-5-2-6-10-25/h1-18,28,31H,19-22H2,(H,34,37)(H,35,38)
InChIKeyBWRNFSHRXLAPAM-UHFFFAOYSA-N
XLogP5.33
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 59766056
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
benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954665
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
(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
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate
CID 86621869

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (CID 68806511) is benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is O=C(Cc1ccc(NC(=O)C2CSC(c3ccncc3)N2C(=O)OCc2ccccc2)cc1)NCc1ccccc1.
What is the InChIKey of benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The InChIKey is BWRNFSHRXLAPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4S/c37-29(34-20-24-7-3-1-4-8-24)19-23-11-13-27(14-12-23)35-30(38)28-22-41-31(26-15-17-33-18-16-26)36(28)32(39)40-21-25-9-5-2-6-10-25/h1-18,28,31H,19-22H2,(H,34,37)(H,35,38).
What are the key properties of benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 68806511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).