[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

C29H35N5O2S3 — CID 3707270

IUPAC[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
SMILESCc1nnsc1-c1nc(C(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)cs1
InChIInChI=1S/C29H35N5O2S3/c1-16-24(39-33-32-16)26-31-22(15-38-26)27(36)34-10-8-17(9-11-34)25-30-21(14-37-25)18-12-19(28(2,3)4)23(35)20(13-18)29(5,6)7/h12-15,17,35H,8-11H2,1-7H3
InChIKeyDGJYLBQWELQOPS-UHFFFAOYSA-N
MW581.83 g/mol
LogP7.41
Rot. Bonds4

About [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

[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 (PubChem CID 3707270) has the molecular formula C29H35N5O2S3 and a molecular weight of 581.83 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID3707270
Molecular FormulaC29H35N5O2S3
Molecular Weight581.83 g/mol
Exact Mass581.20
IUPAC Name[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
SMILESCc1nnsc1-c1nc(C(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)cs1
InChIInChI=1S/C29H35N5O2S3/c1-16-24(39-33-32-16)26-31-22(15-38-26)27(36)34-10-8-17(9-11-34)25-30-21(14-37-25)18-12-19(28(2,3)4)23(35)20(13-18)29(5,6)7/h12-15,17,35H,8-11H2,1-7H3
InChIKeyDGJYLBQWELQOPS-UHFFFAOYSA-N
XLogP7.41
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.83
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 3746568
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 23742109
(2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 4989872
[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
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3741284
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 3579882
1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 3854129
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
CID 3688058
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 3811891
N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide
CID 5014002
[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 3854483
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 3800753

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nnsc1-c1nc(C(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)cs1.
What is the InChIKey of [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?
The InChIKey is DGJYLBQWELQOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S3/c1-16-24(39-33-32-16)26-31-22(15-38-26)27(36)34-10-8-17(9-11-34)25-30-21(14-37-25)18-12-19(28(2,3)4)23(35)20(13-18)29(5,6)7/h12-15,17,35H,8-11H2,1-7H3.
What are the key properties of [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?
[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 has a molecular weight of 581.83 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 3707270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).