3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride

C30H35ClN2O3S — CID 142679198

IUPAC3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CC[NH+](c3ccccc3)CC2)CC1.[Cl-]
InChIInChI=1S/C30H34N2O3S.ClH/c1-21-12-14-23(15-13-21)29(33)32(25-16-18-31(19-17-25)24-10-6-3-7-11-24)26-20-27(36-28(26)30(34)35)22-8-4-2-5-9-22;/h2-11,20-21,23,25H,12-19H2,1H3,(H,34,35);1H
InChIKeyIFWOJCFQTZGHIX-UHFFFAOYSA-N
MW539.14 g/mol
LogP2.66
Rot. Bonds6

About 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride

3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride (PubChem CID 142679198) has the molecular formula C30H35ClN2O3S and a molecular weight of 539.14 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
PubChem CID142679198
Molecular FormulaC30H35ClN2O3S
Molecular Weight539.14 g/mol
Exact Mass538.21
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CC[NH+](c3ccccc3)CC2)CC1.[Cl-]
InChIInChI=1S/C30H34N2O3S.ClH/c1-21-12-14-23(15-13-21)29(33)32(25-16-18-31(19-17-25)24-10-6-3-7-11-24)26-20-27(36-28(26)30(34)35)22-8-4-2-5-9-22;/h2-11,20-21,23,25H,12-19H2,1H3,(H,34,35);1H
InChIKeyIFWOJCFQTZGHIX-UHFFFAOYSA-N
XLogP2.66
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.14
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride with MolForge

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Related Compounds

CID 59752348
CID 59752348
5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid
CID 59752311
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide
CID 59752385
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
CID 58664441
CID 58664441
3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 22496326

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride (CID 142679198) is 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride is CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CC[NH+](c3ccccc3)CC2)CC1.[Cl-].
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride?
The InChIKey is IFWOJCFQTZGHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S.ClH/c1-21-12-14-23(15-13-21)29(33)32(25-16-18-31(19-17-25)24-10-6-3-7-11-24)26-20-27(36-28(26)30(34)35)22-8-4-2-5-9-22;/h2-11,20-21,23,25H,12-19H2,1H3,(H,34,35);1H.
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride?
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride has a molecular weight of 539.14 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride is sourced from PubChem (CID 142679198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).