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

C22H29N5OS2 — CID 78903015

IUPAC[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)c(C)n1-c1nccs1
InChIInChI=1S/C22H29N5OS2/c1-15-12-18(16(2)27(15)21-23-6-11-29-21)19(28)26-9-7-25(8-10-26)13-17-14-30-20(24-17)22(3,4)5/h6,11-12,14H,7-10,13H2,1-5H3
InChIKeyUTUPWUQATZRREU-UHFFFAOYSA-N
MW443.64 g/mol
LogP4.26
Rot. Bonds4

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

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone (PubChem CID 78903015) has the molecular formula C22H29N5OS2 and a molecular weight of 443.64 g/mol. Its IUPAC name is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
PubChem CID78903015
Molecular FormulaC22H29N5OS2
Molecular Weight443.64 g/mol
Exact Mass443.18
IUPAC Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)c(C)n1-c1nccs1
InChIInChI=1S/C22H29N5OS2/c1-15-12-18(16(2)27(15)21-23-6-11-29-21)19(28)26-9-7-25(8-10-26)13-17-14-30-20(24-17)22(3,4)5/h6,11-12,14H,7-10,13H2,1-5H3
InChIKeyUTUPWUQATZRREU-UHFFFAOYSA-N
XLogP4.26
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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4-[[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperazin-1-yl]methyl]benzamide
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CID 112822593
2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 78898457
(4-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119375646
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 78864960
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
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[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 78903026
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CID 119545631
[1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
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[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95752483
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 78903013

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-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?
The IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone (CID 78903015) is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-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-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?
The canonical SMILES for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)c(C)n1-c1nccs1.
What is the InChIKey of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?
The InChIKey is UTUPWUQATZRREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS2/c1-15-12-18(16(2)27(15)21-23-6-11-29-21)19(28)26-9-7-25(8-10-26)13-17-14-30-20(24-17)22(3,4)5/h6,11-12,14H,7-10,13H2,1-5H3.
What are the key properties of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone has a molecular weight of 443.64 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone is sourced from PubChem (CID 78903015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).