(6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H41N3O2S — CID 51666950

IUPAC(6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C29H41N3O2S/c1-6-22-12-7-8-15-32(22)18-25(33)31-28-26(27(34)30-21-11-9-10-19(2)16-21)23-14-13-20(29(3,4)5)17-24(23)35-28/h9-11,16,20,22H,6-8,12-15,17-18H2,1-5H3,(H,30,34)(H,31,33)/t20-,22-/m1/s1
InChIKeyDNSDVZRCKQMJSK-IFMALSPDSA-N
MW495.73 g/mol
LogP6.66
Rot. Bonds6

About (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 51666950) has the molecular formula C29H41N3O2S and a molecular weight of 495.73 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID51666950
Molecular FormulaC29H41N3O2S
Molecular Weight495.73 g/mol
Exact Mass495.29
IUPAC Name(6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C29H41N3O2S/c1-6-22-12-7-8-15-32(22)18-25(33)31-28-26(27(34)30-21-11-9-10-19(2)16-21)23-14-13-20(29(3,4)5)17-24(23)35-28/h9-11,16,20,22H,6-8,12-15,17-18H2,1-5H3,(H,30,34)(H,31,33)/t20-,22-/m1/s1
InChIKeyDNSDVZRCKQMJSK-IFMALSPDSA-N
XLogP6.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.73
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3736696
(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51673225
N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 991311
2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 129380241
6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4122446
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4183968
(6R)-2-[[2-(azepan-1-yl)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875282
(6S)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875296
N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4556069
(6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40872805
ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911525
N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3309083

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 51666950) is (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CC[C@@H](C(C)(C)C)C2.
What is the InChIKey of (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DNSDVZRCKQMJSK-IFMALSPDSA-N. The full InChI is InChI=1S/C29H41N3O2S/c1-6-22-12-7-8-15-32(22)18-25(33)31-28-26(27(34)30-21-11-9-10-19(2)16-21)23-14-13-20(29(3,4)5)17-24(23)35-28/h9-11,16,20,22H,6-8,12-15,17-18H2,1-5H3,(H,30,34)(H,31,33)/t20-,22-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 495.73 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 51666950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).