N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide

C27H36N2O2S — CID 3590338

IUPACN-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(C)CC2)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C27H36N2O2S/c1-17-6-8-19(9-7-17)24(30)28-25-23(26(31)29-14-12-18(2)13-15-29)21-11-10-20(27(3,4)5)16-22(21)32-25/h6-9,18,20H,10-16H2,1-5H3,(H,28,30)
InChIKeySKWPNVXMYGKDGA-UHFFFAOYSA-N
MW452.66 g/mol
LogP6.33
Rot. Bonds3

About N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide

N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide (PubChem CID 3590338) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
PubChem CID3590338
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC NameN-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(C)CC2)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C27H36N2O2S/c1-17-6-8-19(9-7-17)24(30)28-25-23(26(31)29-14-12-18(2)13-15-29)21-11-10-20(27(3,4)5)16-22(21)32-25/h6-9,18,20H,10-16H2,1-5H3,(H,28,30)
InChIKeySKWPNVXMYGKDGA-UHFFFAOYSA-N
XLogP6.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide with MolForge

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Related Compounds

4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3254415
N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 4128910
N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide
CID 2283963
4-methyl-N-[(6S)-6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 1037537
4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4609204
4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4691001
N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 92849193
N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3562522
N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4286441
6-tert-butyl-2-[(4-methylbenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5050961
N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 4692027
N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 129427799

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
The IUPAC name of N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide (CID 3590338) is N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(C)CC2)CCC(C(C)(C)C)C3)cc1.
What is the InChIKey of N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
The InChIKey is SKWPNVXMYGKDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-17-6-8-19(9-7-17)24(30)28-25-23(26(31)29-14-12-18(2)13-15-29)21-11-10-20(27(3,4)5)16-22(21)32-25/h6-9,18,20H,10-16H2,1-5H3,(H,28,30).
What are the key properties of N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide has a molecular weight of 452.66 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3590338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).