[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

C20H24N4O4S — CID 8857596

IUPAC[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESC[C@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H24N4O4S/c1-13(17(25)24-19(27)22-15-9-5-6-10-15)28-18(26)16-12-29-20(23-16)21-11-14-7-3-2-4-8-14/h2-4,7-8,12-13,15H,5-6,9-11H2,1H3,(H,21,23)(H2,22,24,25,27)/t13-/m0/s1
InChIKeyPYFFUGYCDJIHSL-ZDUSSCGKSA-N
MW416.50 g/mol
LogP3.07
Rot. Bonds7

About [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 8857596) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID8857596
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESC[C@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H24N4O4S/c1-13(17(25)24-19(27)22-15-9-5-6-10-15)28-18(26)16-12-29-20(23-16)21-11-14-7-3-2-4-8-14/h2-4,7-8,12-13,15H,5-6,9-11H2,1H3,(H,21,23)(H2,22,24,25,27)/t13-/m0/s1
InChIKeyPYFFUGYCDJIHSL-ZDUSSCGKSA-N
XLogP3.07
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 124818055
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957242
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857566
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 46792677
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857428
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874778
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874780
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310531
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7246964
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736678
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959484

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 8857596) is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is C[C@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is PYFFUGYCDJIHSL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13(17(25)24-19(27)22-15-9-5-6-10-15)28-18(26)16-12-29-20(23-16)21-11-14-7-3-2-4-8-14/h2-4,7-8,12-13,15H,5-6,9-11H2,1H3,(H,21,23)(H2,22,24,25,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8857596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).