[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone

C20H27N3O3S2 — CID 46453588

IUPAC[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3sc(C(C)C)nc3C)CC2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-14(2)19-21-16(4)18(27-19)20(24)22-10-5-11-23(13-12-22)28(25,26)17-8-6-15(3)7-9-17/h6-9,14H,5,10-13H2,1-4H3
InChIKeyKMTUNPOBAYIJHW-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.42
Rot. Bonds4

About [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone

[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 46453588) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID46453588
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3sc(C(C)C)nc3C)CC2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-14(2)19-21-16(4)18(27-19)20(24)22-10-5-11-23(13-12-22)28(25,26)17-8-6-15(3)7-9-17/h6-9,14H,5,10-13H2,1-4H3
InChIKeyKMTUNPOBAYIJHW-UHFFFAOYSA-N
XLogP3.42
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 55862404
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 17491465
1-[4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
CID 56812669
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 55337683
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
(2,5-dimethylthiophen-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9368543
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
CID 42571680
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 27669252

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone (CID 46453588) is [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3sc(C(C)C)nc3C)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is KMTUNPOBAYIJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-14(2)19-21-16(4)18(27-19)20(24)22-10-5-11-23(13-12-22)28(25,26)17-8-6-15(3)7-9-17/h6-9,14H,5,10-13H2,1-4H3.
What are the key properties of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 421.59 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 46453588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).