[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone

C23H24ClN3O2S — CID 134010113

IUPAC[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCc2cscn2)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O2S/c24-20-6-2-18(3-7-20)14-26-10-1-11-27(13-12-26)23(28)19-4-8-22(9-5-19)29-15-21-16-30-17-25-21/h2-9,16-17H,1,10-15H2
InChIKeyRANJFZUAWRJVDV-UHFFFAOYSA-N
MW441.98 g/mol
LogP4.72
Rot. Bonds6

About [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone (PubChem CID 134010113) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
PubChem CID134010113
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCc2cscn2)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O2S/c24-20-6-2-18(3-7-20)14-26-10-1-11-27(13-12-26)23(28)19-4-8-22(9-5-19)29-15-21-16-30-17-25-21/h2-9,16-17H,1,10-15H2
InChIKeyRANJFZUAWRJVDV-UHFFFAOYSA-N
XLogP4.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone with MolForge

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Related Compounds

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 24517179
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
(4-ethylphenyl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 47025132
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 24552260
azetidin-1-yl-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 134041483
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
(6-methoxy-3-pyridinyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56824064
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 55970553
(4-benzylpiperazin-1-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 9041632
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226694

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone (CID 134010113) is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone is O=C(c1ccc(OCc2cscn2)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The InChIKey is RANJFZUAWRJVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c24-20-6-2-18(3-7-20)14-26-10-1-11-27(13-12-26)23(28)19-4-8-22(9-5-19)29-15-21-16-30-17-25-21/h2-9,16-17H,1,10-15H2.
What are the key properties of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone has a molecular weight of 441.98 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 134010113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).