[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone

C22H20BrN5OS3 — CID 3729574

IUPAC[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone
SMILESCc1nnsc1-c1nc(C(=O)N2CCC(c3nc(-c4ccc(Br)cc4)c(C)s3)CC2)cs1
InChIInChI=1S/C22H20BrN5OS3/c1-12-19(32-27-26-12)21-24-17(11-30-21)22(29)28-9-7-15(8-10-28)20-25-18(13(2)31-20)14-3-5-16(23)6-4-14/h3-6,11,15H,7-10H2,1-2H3
InChIKeyHVFVTAPZFFIUCO-UHFFFAOYSA-N
MW546.54 g/mol
LogP6.18
Rot. Bonds4

About [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone

[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone (PubChem CID 3729574) has the molecular formula C22H20BrN5OS3 and a molecular weight of 546.54 g/mol. Its IUPAC name is [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone
PubChem CID3729574
Molecular FormulaC22H20BrN5OS3
Molecular Weight546.54 g/mol
Exact Mass545.00
IUPAC Name[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone
SMILESCc1nnsc1-c1nc(C(=O)N2CCC(c3nc(-c4ccc(Br)cc4)c(C)s3)CC2)cs1
InChIInChI=1S/C22H20BrN5OS3/c1-12-19(32-27-26-12)21-24-17(11-30-21)22(29)28-9-7-15(8-10-28)20-25-18(13(2)31-20)14-3-5-16(23)6-4-14/h3-6,11,15H,7-10H2,1-2H3
InChIKeyHVFVTAPZFFIUCO-UHFFFAOYSA-N
XLogP6.18
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
CID 3723791
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone
CID 3707270
[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone
CID 3732677
[4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea
CID 3723790
1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 4585111
3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 23820641
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110313558
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 110628874
1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3729576
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 110308244
4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide
CID 3729484
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 17474442

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone (CID 3729574) is [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone is Cc1nnsc1-c1nc(C(=O)N2CCC(c3nc(-c4ccc(Br)cc4)c(C)s3)CC2)cs1.
What is the InChIKey of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone?
The InChIKey is HVFVTAPZFFIUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5OS3/c1-12-19(32-27-26-12)21-24-17(11-30-21)22(29)28-9-7-15(8-10-28)20-25-18(13(2)31-20)14-3-5-16(23)6-4-14/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone?
[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone has a molecular weight of 546.54 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3729574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).