ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate

C30H37N3O4S — CID 134082419

IUPACethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3csc(-c4ccc(OC)cc4)n3)n(C3CCCCC3)c2C)CC1
InChIInChI=1S/C30H37N3O4S/c1-4-37-30(35)22-14-16-32(17-15-22)29(34)25-18-27(33(20(25)2)23-8-6-5-7-9-23)26-19-38-28(31-26)21-10-12-24(36-3)13-11-21/h10-13,18-19,22-23H,4-9,14-17H2,1-3H3
InChIKeyRRBJAJLNKQNPGF-UHFFFAOYSA-N
MW535.71 g/mol
LogP6.52
Rot. Bonds7

About ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate (PubChem CID 134082419) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate
PubChem CID134082419
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Nameethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3csc(-c4ccc(OC)cc4)n3)n(C3CCCCC3)c2C)CC1
InChIInChI=1S/C30H37N3O4S/c1-4-37-30(35)22-14-16-32(17-15-22)29(34)25-18-27(33(20(25)2)23-8-6-5-7-9-23)26-19-38-28(31-26)21-10-12-24(36-3)13-11-21/h10-13,18-19,22-23H,4-9,14-17H2,1-3H3
InChIKeyRRBJAJLNKQNPGF-UHFFFAOYSA-N
XLogP6.52
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740176
N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide
CID 134082484
1-cyclopentyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 134082111
ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate
CID 134082422
ethyl 1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 36710487
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3871027
[1-(cyclopropylmethyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 134082627
ethyl 1-[3-(4-methoxyphenyl)-1-phenylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5145752
4-(1-cyclohexyl-5-methyl-4-pent-1-en-2-ylpyrrol-2-yl)-2-(3-ethylphenyl)-1,3-thiazole;molecular hydrogen
CID 142919811
ethyl 1-[1-[(3-chlorophenyl)methyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-3-carboxylate
CID 134082589
1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740241
[1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 134082457

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate (CID 134082419) is ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(-c3csc(-c4ccc(OC)cc4)n3)n(C3CCCCC3)c2C)CC1.
What is the InChIKey of ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is RRBJAJLNKQNPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-4-37-30(35)22-14-16-32(17-15-22)29(34)25-18-27(33(20(25)2)23-8-6-5-7-9-23)26-19-38-28(31-26)21-10-12-24(36-3)13-11-21/h10-13,18-19,22-23H,4-9,14-17H2,1-3H3.
What are the key properties of ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 535.71 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 134082419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).