N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide

C22H22ClN5OS — CID 166635411

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide
SMILESCC(C)(C)c1csc(NC(=O)Cc2cn(Cc3ncccn3)c3ccc(Cl)cc23)n1
InChIInChI=1S/C22H22ClN5OS/c1-22(2,3)18-13-30-21(26-18)27-20(29)9-14-11-28(12-19-24-7-4-8-25-19)17-6-5-15(23)10-16(14)17/h4-8,10-11,13H,9,12H2,1-3H3,(H,26,27,29)
InChIKeyWJTBCMHZEGNGPD-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.07
Rot. Bonds5

About N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide (PubChem CID 166635411) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide
PubChem CID166635411
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide
SMILESCC(C)(C)c1csc(NC(=O)Cc2cn(Cc3ncccn3)c3ccc(Cl)cc23)n1
InChIInChI=1S/C22H22ClN5OS/c1-22(2,3)18-13-30-21(26-18)27-20(29)9-14-11-28(12-19-24-7-4-8-25-19)17-6-5-15(23)10-16(14)17/h4-8,10-11,13H,9,12H2,1-3H3,(H,26,27,29)
InChIKeyWJTBCMHZEGNGPD-UHFFFAOYSA-N
XLogP5.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide (CID 166635411) is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide is CC(C)(C)c1csc(NC(=O)Cc2cn(Cc3ncccn3)c3ccc(Cl)cc23)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide?
The InChIKey is WJTBCMHZEGNGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-22(2,3)18-13-30-21(26-18)27-20(29)9-14-11-28(12-19-24-7-4-8-25-19)17-6-5-15(23)10-16(14)17/h4-8,10-11,13H,9,12H2,1-3H3,(H,26,27,29).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide has a molecular weight of 439.97 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(pyrimidin-2-ylmethyl)indol-3-yl]acetamide is sourced from PubChem (CID 166635411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).