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

C22H29N3O3S — CID 124818055

IUPAC[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1csc(NCc2ccccc2)n1
InChIInChI=1S/C22H29N3O3S/c1-14-8-7-11-18(15(14)2)24-20(26)16(3)28-21(27)19-13-29-22(25-19)23-12-17-9-5-4-6-10-17/h4-6,9-10,13-16,18H,7-8,11-12H2,1-3H3,(H,23,25)(H,24,26)/t14-,15-,16+,18-/m1/s1
InChIKeyAFCVFKCWCYVNGM-XLMAVXFVSA-N
MW415.56 g/mol
LogP4.24
Rot. Bonds7

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

[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 124818055) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID124818055
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1csc(NCc2ccccc2)n1
InChIInChI=1S/C22H29N3O3S/c1-14-8-7-11-18(15(14)2)24-20(26)16(3)28-21(27)19-13-29-22(25-19)23-12-17-9-5-4-6-10-17/h4-6,9-10,13-16,18H,7-8,11-12H2,1-3H3,(H,23,25)(H,24,26)/t14-,15-,16+,18-/m1/s1
InChIKeyAFCVFKCWCYVNGM-XLMAVXFVSA-N
XLogP4.24
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857596
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 11936994
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857566
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957242
[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-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 11934034
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 11920273
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 11925615
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 11915044
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 11911022

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 124818055) is [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1csc(NCc2ccccc2)n1.
What is the InChIKey of [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is AFCVFKCWCYVNGM-XLMAVXFVSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-14-8-7-11-18(15(14)2)24-20(26)16(3)28-21(27)19-13-29-22(25-19)23-12-17-9-5-4-6-10-17/h4-6,9-10,13-16,18H,7-8,11-12H2,1-3H3,(H,23,25)(H,24,26)/t14-,15-,16+,18-/m1/s1.
What are the key properties of [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 124818055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).