ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate

C27H36N4O5S — CID 3590576

IUPACethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C27H36N4O5S/c1-5-36-26(35)21-10-12-30(13-11-21)24(33)14-22-17-37-27(28-22)29-23(32)16-31(15-18(2)3)25(34)20-8-6-19(4)7-9-20/h6-9,17-18,21H,5,10-16H2,1-4H3,(H,28,29,32)
InChIKeyOKFUSAPYWLVMFO-UHFFFAOYSA-N
MW528.68 g/mol
LogP3.53
Rot. Bonds10

About ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate (PubChem CID 3590576) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
PubChem CID3590576
Molecular FormulaC27H36N4O5S
Molecular Weight528.68 g/mol
Exact Mass528.24
IUPAC Nameethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C27H36N4O5S/c1-5-36-26(35)21-10-12-30(13-11-21)24(33)14-22-17-37-27(28-22)29-23(32)16-31(15-18(2)3)25(34)20-8-6-19(4)7-9-20/h6-9,17-18,21H,5,10-16H2,1-4H3,(H,28,29,32)
InChIKeyOKFUSAPYWLVMFO-UHFFFAOYSA-N
XLogP3.53
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 4279571
4-methyl-N-[2-[[4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 1029737
N-[2-[[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3558568
4-chloro-N-(2-methylpropyl)-N-[2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 1029493
ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
CID 98402783
4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 3312341
ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 4597564
2-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 42780091
N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 1030697
N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 1030065
2-[2-[[2-[(4-fluorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 4690946
4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 4653317

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate (CID 3590576) is ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)c3ccc(C)cc3)n2)CC1.
What is the InChIKey of ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is OKFUSAPYWLVMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-5-36-26(35)21-10-12-30(13-11-21)24(33)14-22-17-37-27(28-22)29-23(32)16-31(15-18(2)3)25(34)20-8-6-19(4)7-9-20/h6-9,17-18,21H,5,10-16H2,1-4H3,(H,28,29,32).
What are the key properties of ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 528.68 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 3590576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).