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

C25H32ClN3O2S — CID 41312408

IUPACN-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide
SMILESCN1CCN(C(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@H](C(C)(C)C)C3)CC1
InChIInChI=1S/C25H32ClN3O2S/c1-25(2,3)16-9-10-18-20(15-16)32-23(27-22(30)17-7-5-6-8-19(17)26)21(18)24(31)29-13-11-28(4)12-14-29/h5-8,16H,9-15H2,1-4H3,(H,27,30)/t16-/m0/s1
InChIKeyAZRPLXQDHMAIJE-INIZCTEOSA-N
MW474.07 g/mol
LogP5.19
Rot. Bonds3

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

N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide (PubChem CID 41312408) has the molecular formula C25H32ClN3O2S and a molecular weight of 474.07 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide
PubChem CID41312408
Molecular FormulaC25H32ClN3O2S
Molecular Weight474.07 g/mol
Exact Mass473.19
IUPAC NameN-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide
SMILESCN1CCN(C(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@H](C(C)(C)C)C3)CC1
InChIInChI=1S/C25H32ClN3O2S/c1-25(2,3)16-9-10-18-20(15-16)32-23(27-22(30)17-7-5-6-8-19(17)26)21(18)24(31)29-13-11-28(4)12-14-29/h5-8,16H,9-15H2,1-4H3,(H,27,30)/t16-/m0/s1
InChIKeyAZRPLXQDHMAIJE-INIZCTEOSA-N
XLogP5.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.07
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2284455
N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 4128910
4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4609204
N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 28924971
N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 2898552
N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 4692027
N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 92849193
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4607272
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418
2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4245177
N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 4087834
2-bromo-N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3633732

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide (CID 41312408) is N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide is CN1CCN(C(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@H](C(C)(C)C)C3)CC1.
What is the InChIKey of N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide?
The InChIKey is AZRPLXQDHMAIJE-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32ClN3O2S/c1-25(2,3)16-9-10-18-20(15-16)32-23(27-22(30)17-7-5-6-8-19(17)26)21(18)24(31)29-13-11-28(4)12-14-29/h5-8,16H,9-15H2,1-4H3,(H,27,30)/t16-/m0/s1.
What are the key properties of N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide?
N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide has a molecular weight of 474.07 g/mol, XLogP of 5.19, 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-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 41312408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).