ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate

C26H29N3O5S — CID 58496110

IUPACethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(OC)cc2)nc1C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H29N3O5S/c1-3-33-24(30)23-22(28-25(35-23)27-20-11-13-21(32-2)14-12-20)19-10-7-15-29(16-19)26(31)34-17-18-8-5-4-6-9-18/h4-6,8-9,11-14,19H,3,7,10,15-17H2,1-2H3,(H,27,28)
InChIKeyCZRUKNCMKTYILC-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.59
Rot. Bonds8

About ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate

ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate (PubChem CID 58496110) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate
PubChem CID58496110
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Nameethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(OC)cc2)nc1C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H29N3O5S/c1-3-33-24(30)23-22(28-25(35-23)27-20-11-13-21(32-2)14-12-20)19-10-7-15-29(16-19)26(31)34-17-18-8-5-4-6-9-18/h4-6,8-9,11-14,19H,3,7,10,15-17H2,1-2H3,(H,27,28)
InChIKeyCZRUKNCMKTYILC-UHFFFAOYSA-N
XLogP5.59
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 121147148
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benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
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benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate
CID 68884800
benzyl (3R)-3-[(2-amino-3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate
CID 67778403
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate
CID 58430663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate (CID 58496110) is ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(OC)cc2)nc1C1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is CZRUKNCMKTYILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-3-33-24(30)23-22(28-25(35-23)27-20-11-13-21(32-2)14-12-20)19-10-7-15-29(16-19)26(31)34-17-18-8-5-4-6-9-18/h4-6,8-9,11-14,19H,3,7,10,15-17H2,1-2H3,(H,27,28).
What are the key properties of ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58496110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).