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

C32H39N3O2S — CID 28924971

IUPACN-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C32H39N3O2S/c1-22-10-8-9-13-25(22)29(36)33-30-28(26-15-14-24(32(2,3)4)20-27(26)38-30)31(37)35-18-16-34(17-19-35)21-23-11-6-5-7-12-23/h5-13,24H,14-21H2,1-4H3,(H,33,36)/t24-/m0/s1
InChIKeyRCFBXVMRCYXQBS-DEOSSOPVSA-N
MW529.75 g/mol
LogP6.42
Rot. Bonds5

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

N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide (PubChem CID 28924971) has the molecular formula C32H39N3O2S and a molecular weight of 529.75 g/mol. Its IUPAC name is N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
PubChem CID28924971
Molecular FormulaC32H39N3O2S
Molecular Weight529.75 g/mol
Exact Mass529.28
IUPAC NameN-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C32H39N3O2S/c1-22-10-8-9-13-25(22)29(36)33-30-28(26-15-14-24(32(2,3)4)20-27(26)38-30)31(37)35-18-16-34(17-19-35)21-23-11-6-5-7-12-23/h5-13,24H,14-21H2,1-4H3,(H,33,36)/t24-/m0/s1
InChIKeyRCFBXVMRCYXQBS-DEOSSOPVSA-N
XLogP6.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.75
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 2898552
N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide
CID 41312408
N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 4650865
N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4525376
6-tert-butyl-2-[(2-methylbenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3619652
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2284455
2-methyl-N-[6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 2898001
N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 3329573
N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 4128910
N-benzyl-2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4256180
6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3451626

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide (CID 28924971) is N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CC[C@H](C(C)(C)C)C2.
What is the InChIKey of N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide?
The InChIKey is RCFBXVMRCYXQBS-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H39N3O2S/c1-22-10-8-9-13-25(22)29(36)33-30-28(26-15-14-24(32(2,3)4)20-27(26)38-30)31(37)35-18-16-34(17-19-35)21-23-11-6-5-7-12-23/h5-13,24H,14-21H2,1-4H3,(H,33,36)/t24-/m0/s1.
What are the key properties of N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide?
N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide has a molecular weight of 529.75 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide is sourced from PubChem (CID 28924971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).