benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

C28H28N4O4S — CID 68803951

IUPACbenzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESCc1cc(C(=O)NC2CC2)ccc1NC(=O)C1CSC(c2ccncc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H28N4O4S/c1-18-15-21(25(33)30-22-8-9-22)7-10-23(18)31-26(34)24-17-37-27(20-11-13-29-14-12-20)32(24)28(35)36-16-19-5-3-2-4-6-19/h2-7,10-15,22,24,27H,8-9,16-17H2,1H3,(H,30,33)(H,31,34)
InChIKeyKAETUJFMIOMMSK-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.67
Rot. Bonds7

About benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (PubChem CID 68803951) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
PubChem CID68803951
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Namebenzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESCc1cc(C(=O)NC2CC2)ccc1NC(=O)C1CSC(c2ccncc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H28N4O4S/c1-18-15-21(25(33)30-22-8-9-22)7-10-23(18)31-26(34)24-17-37-27(20-11-13-29-14-12-20)32(24)28(35)36-16-19-5-3-2-4-6-19/h2-7,10-15,22,24,27H,8-9,16-17H2,1H3,(H,30,33)(H,31,34)
InChIKeyKAETUJFMIOMMSK-UHFFFAOYSA-N
XLogP4.67
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954665
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-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68806511
2-[3-[[(4R)-3-phenylmethoxycarbonyl-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]amino]phenyl]acetic acid
CID 59766077
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate
CID 86621869
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 (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 59766056
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate
CID 86621883
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-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate
CID 86621876

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (CID 68803951) is benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is Cc1cc(C(=O)NC2CC2)ccc1NC(=O)C1CSC(c2ccncc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The InChIKey is KAETUJFMIOMMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-18-15-21(25(33)30-22-8-9-22)7-10-23(18)31-26(34)24-17-37-27(20-11-13-29-14-12-20)32(24)28(35)36-16-19-5-3-2-4-6-19/h2-7,10-15,22,24,27H,8-9,16-17H2,1H3,(H,30,33)(H,31,34).
What are the key properties of benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 68803951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).