4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide

C32H41N5O2S — CID 11613786

IUPAC4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCc1nc2c(s1)CCN(C(=O)c1ccc(CNC(=O)N3CCN(CCC(C)(C)C)CC3)c(C)c1)c1ccccc1-2
InChIInChI=1S/C32H41N5O2S/c1-22-20-24(30(38)37-14-12-28-29(34-23(2)40-28)26-8-6-7-9-27(26)37)10-11-25(22)21-33-31(39)36-18-16-35(17-19-36)15-13-32(3,4)5/h6-11,20H,12-19,21H2,1-5H3,(H,33,39)
InChIKeyVWYXPILASVGYAI-UHFFFAOYSA-N
MW559.78 g/mol
LogP5.89
Rot. Bonds5

About 4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide

4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 11613786) has the molecular formula C32H41N5O2S and a molecular weight of 559.78 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID11613786
Molecular FormulaC32H41N5O2S
Molecular Weight559.78 g/mol
Exact Mass559.30
IUPAC Name4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCc1nc2c(s1)CCN(C(=O)c1ccc(CNC(=O)N3CCN(CCC(C)(C)C)CC3)c(C)c1)c1ccccc1-2
InChIInChI=1S/C32H41N5O2S/c1-22-20-24(30(38)37-14-12-28-29(34-23(2)40-28)26-8-6-7-9-27(26)37)10-11-25(22)21-33-31(39)36-18-16-35(17-19-36)15-13-32(3,4)5/h6-11,20H,12-19,21H2,1-5H3,(H,33,39)
InChIKeyVWYXPILASVGYAI-UHFFFAOYSA-N
XLogP5.89
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone
CID 163704512
1-(3,3-dimethylbutyl)-N-[[2-methyl-4-(3-methyl-5,6-dihydro-1H-[1,3]oxazino[4,5-d][1]benzazepine-7-carbonyl)phenyl]methyl]piperidine-4-carboxamide
CID 129208994
tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 69210112
N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide
CID 139662254
4-(2-aminoethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135532918
N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide
CID 66587334
4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 66587789
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl benzoate
CID 135475402
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one
CID 159766862
N-[(2-methylphenyl)methyl]-4-propylpiperazine-1-carboxamide
CID 113103138
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate
CID 135474476
N-[2-[[2-methyl-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethyl]acetamide
CID 162676079

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide (CID 11613786) is 4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide is Cc1nc2c(s1)CCN(C(=O)c1ccc(CNC(=O)N3CCN(CCC(C)(C)C)CC3)c(C)c1)c1ccccc1-2.
What is the InChIKey of 4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is VWYXPILASVGYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2S/c1-22-20-24(30(38)37-14-12-28-29(34-23(2)40-28)26-8-6-7-9-27(26)37)10-11-25(22)21-33-31(39)36-18-16-35(17-19-36)15-13-32(3,4)5/h6-11,20H,12-19,21H2,1-5H3,(H,33,39).
What are the key properties of 4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 559.78 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 11613786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).