[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride

C31H43ClN2O6S — CID 10416255

IUPAC[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
SMILESCC[C@H](C)OC(=O)OCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C)CC1.Cl
InChIInChI=1S/C31H42N2O6S.ClH/c1-5-22(3)39-31(36)38-20-37-30(35)28-26(19-27(40-28)23-9-7-6-8-10-23)33(25-15-17-32(4)18-16-25)29(34)24-13-11-21(2)12-14-24;/h6-10,19,21-22,24-25H,5,11-18,20H2,1-4H3;1H/t21?,22-,24?;/m0./s1
InChIKeyFVLXHLMGWORAHU-ZUPMZMIRSA-N
MW607.21 g/mol
LogP7.16
Rot. Bonds9

About [(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride

[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride (PubChem CID 10416255) has the molecular formula C31H43ClN2O6S and a molecular weight of 607.21 g/mol. Its IUPAC name is [(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
PubChem CID10416255
Molecular FormulaC31H43ClN2O6S
Molecular Weight607.21 g/mol
Exact Mass606.25
IUPAC Name[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
SMILESCC[C@H](C)OC(=O)OCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C)CC1.Cl
InChIInChI=1S/C31H42N2O6S.ClH/c1-5-22(3)39-31(36)38-20-37-30(35)28-26(19-27(40-28)23-9-7-6-8-10-23)33(25-15-17-32(4)18-16-25)29(34)24-13-11-21(2)12-14-24;/h6-10,19,21-22,24-25H,5,11-18,20H2,1-4H3;1H/t21?,22-,24?;/m0./s1
InChIKeyFVLXHLMGWORAHU-ZUPMZMIRSA-N
XLogP7.16
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.21
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10100367
5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride
CID 173152215
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
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
CID 59752348
CID 59752348
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 58423022
N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide
CID 59752385
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride
CID 67278510
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride?
The IUPAC name of [(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride (CID 10416255) is [(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for [(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride?
The canonical SMILES for [(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride is CC[C@H](C)OC(=O)OCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C)CC1.Cl.
What is the InChIKey of [(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride?
The InChIKey is FVLXHLMGWORAHU-ZUPMZMIRSA-N. The full InChI is InChI=1S/C31H42N2O6S.ClH/c1-5-22(3)39-31(36)38-20-37-30(35)28-26(19-27(40-28)23-9-7-6-8-10-23)33(25-15-17-32(4)18-16-25)29(34)24-13-11-21(2)12-14-24;/h6-10,19,21-22,24-25H,5,11-18,20H2,1-4H3;1H/t21?,22-,24?;/m0./s1.
What are the key properties of [(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride?
[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride has a molecular weight of 607.21 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 10416255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).