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

C27H36N2O3S — CID 129427799

IUPACN-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)N2C[C@H](C)O[C@@H](C)C2)CC[C@H](C(C)(C)C)C3)c1
InChIInChI=1S/C27H36N2O3S/c1-16-8-7-9-19(12-16)24(30)28-25-23(26(31)29-14-17(2)32-18(3)15-29)21-11-10-20(27(4,5)6)13-22(21)33-25/h7-9,12,17-18,20H,10-11,13-15H2,1-6H3,(H,28,30)/t17-,18-,20-/m0/s1
InChIKeyNYZMMEHGWOEGPQ-BJLQDIEVSA-N
MW468.66 g/mol
LogP5.71
Rot. Bonds3

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

N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide (PubChem CID 129427799) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
PubChem CID129427799
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC NameN-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)N2C[C@H](C)O[C@@H](C)C2)CC[C@H](C(C)(C)C)C3)c1
InChIInChI=1S/C27H36N2O3S/c1-16-8-7-9-19(12-16)24(30)28-25-23(26(31)29-14-17(2)32-18(3)15-29)21-11-10-20(27(4,5)6)13-22(21)33-25/h7-9,12,17-18,20H,10-11,13-15H2,1-6H3,(H,28,30)/t17-,18-,20-/m0/s1
InChIKeyNYZMMEHGWOEGPQ-BJLQDIEVSA-N
XLogP5.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6S)-6-tert-butyl-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 29056919
N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3562522
N-[(6S)-6-tert-butyl-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
CID 26815309
2-bromo-N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3633732
N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
CID 2899660
N-[(6R)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7673722
N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 1337096
N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 4692027
6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4060880
6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4530052
N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3590338
6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2945702

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide?
The IUPAC name of 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) is N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2C[C@H](C)O[C@@H](C)C2)CC[C@H](C(C)(C)C)C3)c1.
What is the InChIKey of N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide?
The InChIKey is NYZMMEHGWOEGPQ-BJLQDIEVSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-16-8-7-9-19(12-16)24(30)28-25-23(26(31)29-14-17(2)32-18(3)15-29)21-11-10-20(27(4,5)6)13-22(21)33-25/h7-9,12,17-18,20H,10-11,13-15H2,1-6H3,(H,28,30)/t17-,18-,20-/m0/s1.
What are the key properties of N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide?
N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide has a molecular weight of 468.66 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide is sourced from PubChem (CID 129427799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).