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

C21H21ClN4O2S — CID 166628740

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide
SMILESCC(C)(C)c1csc(NC(=O)Cc2cn(Cc3ccon3)c3ccc(Cl)cc23)n1
InChIInChI=1S/C21H21ClN4O2S/c1-21(2,3)18-12-29-20(23-18)24-19(27)8-13-10-26(11-15-6-7-28-25-15)17-5-4-14(22)9-16(13)17/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,24,27)
InChIKeyISHJWCWZXWIMFH-UHFFFAOYSA-N
MW428.95 g/mol
LogP5.27
Rot. Bonds5

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

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide (PubChem CID 166628740) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide
PubChem CID166628740
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide
SMILESCC(C)(C)c1csc(NC(=O)Cc2cn(Cc3ccon3)c3ccc(Cl)cc23)n1
InChIInChI=1S/C21H21ClN4O2S/c1-21(2,3)18-12-29-20(23-18)24-19(27)8-13-10-26(11-15-6-7-28-25-15)17-5-4-14(22)9-16(13)17/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,24,27)
InChIKeyISHJWCWZXWIMFH-UHFFFAOYSA-N
XLogP5.27
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.95
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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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-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide (CID 166628740) is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide is CC(C)(C)c1csc(NC(=O)Cc2cn(Cc3ccon3)c3ccc(Cl)cc23)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide?
The InChIKey is ISHJWCWZXWIMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-21(2,3)18-12-29-20(23-18)24-19(27)8-13-10-26(11-15-6-7-28-25-15)17-5-4-14(22)9-16(13)17/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,24,27).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-chloro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide has a molecular weight of 428.95 g/mol, XLogP of 5.27, 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-(1,2-oxazol-3-ylmethyl)indol-3-yl]acetamide is sourced from PubChem (CID 166628740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).