[4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone

C32H36N4OS2 — CID 146321595

IUPAC[4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESCC(C)(C)Sc1ccccc1CN1CCCN(C(=O)c2ccc(NSc3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C32H36N4OS2/c1-32(2,3)38-28-12-5-4-9-26(28)23-35-19-8-20-36(22-21-35)31(37)25-14-16-27(17-15-25)34-39-29-13-6-10-24-11-7-18-33-30(24)29/h4-7,9-18,34H,8,19-23H2,1-3H3
InChIKeyVVGZKOIDTKJTKC-UHFFFAOYSA-N
MW556.80 g/mol
LogP7.59
Rot. Bonds7

About [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone

[4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 146321595) has the molecular formula C32H36N4OS2 and a molecular weight of 556.80 g/mol. Its IUPAC name is [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
PubChem CID146321595
Molecular FormulaC32H36N4OS2
Molecular Weight556.80 g/mol
Exact Mass556.23
IUPAC Name[4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESCC(C)(C)Sc1ccccc1CN1CCCN(C(=O)c2ccc(NSc3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C32H36N4OS2/c1-32(2,3)38-28-12-5-4-9-26(28)23-35-19-8-20-36(22-21-35)31(37)25-14-16-27(17-15-25)34-39-29-13-6-10-24-11-7-18-33-30(24)29/h4-7,9-18,34H,8,19-23H2,1-3H3
InChIKeyVVGZKOIDTKJTKC-UHFFFAOYSA-N
XLogP7.59
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634929
[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146321630
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545226
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
(4-phenylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16609697
[4-[(2-ethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148859589
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744

Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 146321595) is [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone is CC(C)(C)Sc1ccccc1CN1CCCN(C(=O)c2ccc(NSc3cccc4cccnc34)cc2)CC1.
What is the InChIKey of [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The InChIKey is VVGZKOIDTKJTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4OS2/c1-32(2,3)38-28-12-5-4-9-26(28)23-35-19-8-20-36(22-21-35)31(37)25-14-16-27(17-15-25)34-39-29-13-6-10-24-11-7-18-33-30(24)29/h4-7,9-18,34H,8,19-23H2,1-3H3.
What are the key properties of [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
[4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 556.80 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 146321595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).