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

C26H35N3O2S — CID 4128910

IUPACN-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(C)CC2)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C26H35N3O2S/c1-17-6-8-18(9-7-17)23(30)27-24-22(25(31)29-14-12-28(5)13-15-29)20-11-10-19(26(2,3)4)16-21(20)32-24/h6-9,19H,10-16H2,1-5H3,(H,27,30)
InChIKeyWKGJVSYMYYDNTB-UHFFFAOYSA-N
MW453.65 g/mol
LogP4.85
Rot. Bonds3

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

N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide (PubChem CID 4128910) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
PubChem CID4128910
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC NameN-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(C)CC2)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C26H35N3O2S/c1-17-6-8-18(9-7-17)23(30)27-24-22(25(31)29-14-12-28(5)13-15-29)20-11-10-19(26(2,3)4)16-21(20)32-24/h6-9,19H,10-16H2,1-5H3,(H,27,30)
InChIKeyWKGJVSYMYYDNTB-UHFFFAOYSA-N
XLogP4.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4609204
N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3590338
N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide
CID 41312408
N-[(6S)-6-tert-butyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-fluorobenzamide
CID 2283963
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)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 92849193
4-methyl-N-[(6S)-6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 1037537
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-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3562522

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
The IUPAC name of N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide (CID 4128910) is N-[6-tert-butyl-3-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(C)CC2)CCC(C(C)(C)C)C3)cc1.
What is the InChIKey of N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
The InChIKey is WKGJVSYMYYDNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-17-6-8-18(9-7-17)23(30)27-24-22(25(31)29-14-12-28(5)13-15-29)20-11-10-19(26(2,3)4)16-21(20)32-24/h6-9,19H,10-16H2,1-5H3,(H,27,30).
What are the key properties of N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide?
N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide has a molecular weight of 453.65 g/mol, XLogP of 4.85, 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-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide is sourced from PubChem (CID 4128910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).