3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

C19H24ClN3OS2 — CID 3680879

IUPAC3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCCN(Cc2nccs2)CC1)Sc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3OS2/c1-15(26-17-5-3-16(20)4-6-17)13-19(24)23-9-2-8-22(10-11-23)14-18-21-7-12-25-18/h3-7,12,15H,2,8-11,13-14H2,1H3
InChIKeyIPIZDKOXVKEEKR-UHFFFAOYSA-N
MW410.01 g/mol
LogP4.40
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 3680879) has the molecular formula C19H24ClN3OS2 and a molecular weight of 410.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID3680879
Molecular FormulaC19H24ClN3OS2
Molecular Weight410.01 g/mol
Exact Mass409.10
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCCN(Cc2nccs2)CC1)Sc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3OS2/c1-15(26-17-5-3-16(20)4-6-17)13-19(24)23-9-2-8-22(10-11-23)14-18-21-7-12-25-18/h3-7,12,15H,2,8-11,13-14H2,1H3
InChIKeyIPIZDKOXVKEEKR-UHFFFAOYSA-N
XLogP4.40
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.01
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23941248
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 55685327
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124990663
4-[2-oxo-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 3829623
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
(3R)-3-(4-chlorophenyl)sulfanylbutanoate
CID 7557534
2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 55378447
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55685393
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (CID 3680879) is 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is CC(CC(=O)N1CCCN(Cc2nccs2)CC1)Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is IPIZDKOXVKEEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3OS2/c1-15(26-17-5-3-16(20)4-6-17)13-19(24)23-9-2-8-22(10-11-23)14-18-21-7-12-25-18/h3-7,12,15H,2,8-11,13-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 410.01 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 3680879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).