[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone

C24H30ClN5OS — CID 95752102

IUPAC[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone
SMILESCC(C)(C)c1nc(CN2CCCN(C(=O)c3ccc(Cn4cc(Cl)cn4)cc3)CC2)cs1
InChIInChI=1S/C24H30ClN5OS/c1-24(2,3)23-27-21(17-32-23)16-28-9-4-10-29(12-11-28)22(31)19-7-5-18(6-8-19)14-30-15-20(25)13-26-30/h5-8,13,15,17H,4,9-12,14,16H2,1-3H3
InChIKeyYBGPKQBUGIZJIV-UHFFFAOYSA-N
MW472.06 g/mol
LogP4.69
Rot. Bonds5

About [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 95752102) has the molecular formula C24H30ClN5OS and a molecular weight of 472.06 g/mol. Its IUPAC name is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone
PubChem CID95752102
Molecular FormulaC24H30ClN5OS
Molecular Weight472.06 g/mol
Exact Mass471.19
IUPAC Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone
SMILESCC(C)(C)c1nc(CN2CCCN(C(=O)c3ccc(Cn4cc(Cl)cn4)cc3)CC2)cs1
InChIInChI=1S/C24H30ClN5OS/c1-24(2,3)23-27-21(17-32-23)16-28-9-4-10-29(12-11-28)22(31)19-7-5-18(6-8-19)14-30-15-20(25)13-26-30/h5-8,13,15,17H,4,9-12,14,16H2,1-3H3
InChIKeyYBGPKQBUGIZJIV-UHFFFAOYSA-N
XLogP4.69
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.06
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 78902945
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 95752074
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95752483
1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 36949198
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19494561
[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 35323177
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 78903023
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 95752335
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
(1-benzoylpiperidin-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23823635

Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone (CID 95752102) is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone is CC(C)(C)c1nc(CN2CCCN(C(=O)c3ccc(Cn4cc(Cl)cn4)cc3)CC2)cs1.
What is the InChIKey of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is YBGPKQBUGIZJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5OS/c1-24(2,3)23-27-21(17-32-23)16-28-9-4-10-29(12-11-28)22(31)19-7-5-18(6-8-19)14-30-15-20(25)13-26-30/h5-8,13,15,17H,4,9-12,14,16H2,1-3H3.
What are the key properties of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone?
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 472.06 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 95752102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).