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

C25H36N4O5S — CID 4597564

IUPACethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2csc(NC(=O)CN(C(=O)C3CCCCC3)C3CC3)n2)CC1
InChIInChI=1S/C25H36N4O5S/c1-2-34-24(33)18-10-12-28(13-11-18)22(31)14-19-16-35-25(26-19)27-21(30)15-29(20-8-9-20)23(32)17-6-4-3-5-7-17/h16-18,20H,2-15H2,1H3,(H,26,27,30)
InChIKeyJCRQCFUFTJEWNH-UHFFFAOYSA-N
MW504.65 g/mol
LogP3.00
Rot. Bonds9

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

ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate (PubChem CID 4597564) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
PubChem CID4597564
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC Nameethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2csc(NC(=O)CN(C(=O)C3CCCCC3)C3CC3)n2)CC1
InChIInChI=1S/C25H36N4O5S/c1-2-34-24(33)18-10-12-28(13-11-18)22(31)14-19-16-35-25(26-19)27-21(30)15-29(20-8-9-20)23(32)17-6-4-3-5-7-17/h16-18,20H,2-15H2,1H3,(H,26,27,30)
InChIKeyJCRQCFUFTJEWNH-UHFFFAOYSA-N
XLogP3.00
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[2-[[2-[(4-methylbenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 3590576
N-cyclopropyl-N-[2-[[4-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 1023950
N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 1030697
ethyl 1-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 110450854
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019287
ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
CID 121032577
ethyl 4-[2-[2-(cyclopentylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 41211680
ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
CID 41211536
1-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 41228231
N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide
CID 1023826
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
N-cyclopropyl-4-methoxy-N-[2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 1031044

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate (CID 4597564) is ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cc2csc(NC(=O)CN(C(=O)C3CCCCC3)C3CC3)n2)CC1.
What is the InChIKey of ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is JCRQCFUFTJEWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-2-34-24(33)18-10-12-28(13-11-18)22(31)14-19-16-35-25(26-19)27-21(30)15-29(20-8-9-20)23(32)17-6-4-3-5-7-17/h16-18,20H,2-15H2,1H3,(H,26,27,30).
What are the key properties of ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 504.65 g/mol, XLogP of 3.00, 9 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-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4597564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).