[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone

C22H34N4OS — CID 78902941

IUPAC[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)c(C)n1C(C)C
InChIInChI=1S/C22H34N4OS/c1-15(2)26-16(3)12-19(17(26)4)20(27)25-10-8-24(9-11-25)13-18-14-28-21(23-18)22(5,6)7/h12,14-15H,8-11,13H2,1-7H3
InChIKeyUWMHBZRMTVTZAW-UHFFFAOYSA-N
MW402.61 g/mol
LogP4.40
Rot. Bonds4

About [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone (PubChem CID 78902941) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
PubChem CID78902941
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)c(C)n1C(C)C
InChIInChI=1S/C22H34N4OS/c1-15(2)26-16(3)12-19(17(26)4)20(27)25-10-8-24(9-11-25)13-18-14-28-21(23-18)22(5,6)7/h12,14-15H,8-11,13H2,1-7H3
InChIKeyUWMHBZRMTVTZAW-UHFFFAOYSA-N
XLogP4.40
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US9670157, 1 2,5-Dimethyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 86290252
1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 2086090
US9670157, 38 1-(2-Benzyl-thiazol-4-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 90280246
US9670157, 45 2,5-Dimethyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-3-fluoro-benzylamide
CID 76285426
US9670157, 47 2,5-Dimethyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-2-fluoro-benzylamide
CID 86290303
US9670157, 29 1-[2-(3-Fluoro-phenyl)-thiazol-4-ylmethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 90280151
US9670157, 44 1-[2-(3-Fluoro-phenyl)-thiazol-4-ylmethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid (6-aminomethyl-pyridin-3-ylmethyl)-amide
CID 134128249
[4-Methyl-2-(pyridin-3-yl)-1,3-thiazol-5-yl](pyrrolidin-1-yl)methanone
CID 17682981
US9670157, 2 2,5-Dimethyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-2-methyl-benzylamide
CID 86290253
US9670157, 3 2,5-Dimethyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-2,6-dimethyl-benzylamide
CID 86290254
US9670157, 4 2,5-Dimethyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-(1-amino-cyclopropyl)-benzylamide
CID 86290298
US9670157, 37 2,5-Dimethyl-1-(2-thiophen-3-yl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 86290301

Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone?
The IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone (CID 78902941) is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone.
What is the SMILES notation for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone?
The canonical SMILES for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)c(C)n1C(C)C.
What is the InChIKey of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone?
The InChIKey is UWMHBZRMTVTZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-15(2)26-16(3)12-19(17(26)4)20(27)25-10-8-24(9-11-25)13-18-14-28-21(23-18)22(5,6)7/h12,14-15H,8-11,13H2,1-7H3.
What are the key properties of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone?
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone has a molecular weight of 402.61 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone is sourced from PubChem (CID 78902941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).