[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone

C27H27N5O2S — CID 146321560

IUPAC[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone
SMILESCOc1ccccc1N1CCCN(C(=O)c2ccc(NSc3cccc4cccnc34)cn2)CC1
InChIInChI=1S/C27H27N5O2S/c1-34-24-10-3-2-9-23(24)31-15-6-16-32(18-17-31)27(33)22-13-12-21(19-29-22)30-35-25-11-4-7-20-8-5-14-28-26(20)25/h2-5,7-14,19,30H,6,15-18H2,1H3
InChIKeyCNZJTCCEXWJOPN-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.11
Rot. Bonds6

About [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone

[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone (PubChem CID 146321560) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone
PubChem CID146321560
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone
SMILESCOc1ccccc1N1CCCN(C(=O)c2ccc(NSc3cccc4cccnc34)cn2)CC1
InChIInChI=1S/C27H27N5O2S/c1-34-24-10-3-2-9-23(24)31-15-6-16-32(18-17-31)27(33)22-13-12-21(19-29-22)30-35-25-11-4-7-20-8-5-14-28-26(20)25/h2-5,7-14,19,30H,6,15-18H2,1H3
InChIKeyCNZJTCCEXWJOPN-UHFFFAOYSA-N
XLogP5.11
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone with MolForge

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Related Compounds

[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290803
[5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109186297
[4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone
CID 109186471
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297521
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
CID 129042741
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(quinolin-8-ylamino)propan-1-one
CID 109029505
[2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109310400
[4-(azepan-1-yl)-2-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109216068
(2-anilinopyrimidin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109310401
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 17224606
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone (CID 146321560) is [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone is COc1ccccc1N1CCCN(C(=O)c2ccc(NSc3cccc4cccnc34)cn2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone?
The InChIKey is CNZJTCCEXWJOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-34-24-10-3-2-9-23(24)31-15-6-16-32(18-17-31)27(33)22-13-12-21(19-29-22)30-35-25-11-4-7-20-8-5-14-28-26(20)25/h2-5,7-14,19,30H,6,15-18H2,1H3.
What are the key properties of [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone?
[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone has a molecular weight of 485.61 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone is sourced from PubChem (CID 146321560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).