N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide

C22H27N5O3S — CID 123677916

IUPACN-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCNC(=O)c1c(NC(=O)c2cscn2)[nH]c2cc(N(C)C(=O)CC(C)(C)C)ccc12
InChIInChI=1S/C22H27N5O3S/c1-6-23-21(30)18-14-8-7-13(27(5)17(28)10-22(2,3)4)9-15(14)25-19(18)26-20(29)16-11-31-12-24-16/h7-9,11-12,25H,6,10H2,1-5H3,(H,23,30)(H,26,29)
InChIKeyZLOITPLZAYFNLX-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.03
Rot. Bonds6

About N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide

N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 123677916) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID123677916
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCNC(=O)c1c(NC(=O)c2cscn2)[nH]c2cc(N(C)C(=O)CC(C)(C)C)ccc12
InChIInChI=1S/C22H27N5O3S/c1-6-23-21(30)18-14-8-7-13(27(5)17(28)10-22(2,3)4)9-15(14)25-19(18)26-20(29)16-11-31-12-24-16/h7-9,11-12,25H,6,10H2,1-5H3,(H,23,30)(H,26,29)
InChIKeyZLOITPLZAYFNLX-UHFFFAOYSA-N
XLogP4.03
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide (CID 123677916) is N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide is CCNC(=O)c1c(NC(=O)c2cscn2)[nH]c2cc(N(C)C(=O)CC(C)(C)C)ccc12.
What is the InChIKey of N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZLOITPLZAYFNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-6-23-21(30)18-14-8-7-13(27(5)17(28)10-22(2,3)4)9-15(14)25-19(18)26-20(29)16-11-31-12-24-16/h7-9,11-12,25H,6,10H2,1-5H3,(H,23,30)(H,26,29).
What are the key properties of N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide?
N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3,3-dimethylbutanoyl(methyl)amino]-3-(ethylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123677916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).