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

C26H34N2O3S — CID 3562522

IUPACN-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCC1CN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC(C(C)(C)C)C3)CC(C)O1
InChIInChI=1S/C26H34N2O3S/c1-16-14-28(15-17(2)31-16)25(30)22-20-12-11-19(26(3,4)5)13-21(20)32-24(22)27-23(29)18-9-7-6-8-10-18/h6-10,16-17,19H,11-15H2,1-5H3,(H,27,29)
InChIKeyPHTFAQKLTQLKNF-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.40
Rot. Bonds3

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

N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 3562522) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID3562522
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC NameN-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCC1CN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC(C(C)(C)C)C3)CC(C)O1
InChIInChI=1S/C26H34N2O3S/c1-16-14-28(15-17(2)31-16)25(30)22-20-12-11-19(26(3,4)5)13-21(20)32-24(22)27-23(29)18-9-7-6-8-10-18/h6-10,16-17,19H,11-15H2,1-5H3,(H,27,29)
InChIKeyPHTFAQKLTQLKNF-UHFFFAOYSA-N
XLogP5.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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
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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
CID 26815309
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
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-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3590338
4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3254415
4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4691001
N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 1337096

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 3562522) is N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is CC1CN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC(C(C)(C)C)C3)CC(C)O1.
What is the InChIKey of N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is PHTFAQKLTQLKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-16-14-28(15-17(2)31-16)25(30)22-20-12-11-19(26(3,4)5)13-21(20)32-24(22)27-23(29)18-9-7-6-8-10-18/h6-10,16-17,19H,11-15H2,1-5H3,(H,27,29).
What are the key properties of N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 454.64 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 3562522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).