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

C23H27N5O3S — CID 73054034

IUPACN-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C(=O)CC(C)(C)C)c1ccc2c(C(=O)NC3CC3)c(NC(=O)c3cscn3)[nH]c2c1
InChIInChI=1S/C23H27N5O3S/c1-23(2,3)10-18(29)28(4)14-7-8-15-16(9-14)26-20(19(15)22(31)25-13-5-6-13)27-21(30)17-11-32-12-24-17/h7-9,11-13,26H,5-6,10H2,1-4H3,(H,25,31)(H,27,30)
InChIKeyKKXQJIMLZAPQTG-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.17
Rot. Bonds6

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

N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 73054034) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID73054034
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C(=O)CC(C)(C)C)c1ccc2c(C(=O)NC3CC3)c(NC(=O)c3cscn3)[nH]c2c1
InChIInChI=1S/C23H27N5O3S/c1-23(2,3)10-18(29)28(4)14-7-8-15-16(9-14)26-20(19(15)22(31)25-13-5-6-13)27-21(30)17-11-32-12-24-17/h7-9,11-13,26H,5-6,10H2,1-4H3,(H,25,31)(H,27,30)
InChIKeyKKXQJIMLZAPQTG-UHFFFAOYSA-N
XLogP4.17
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide (CID 73054034) is N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide is CN(C(=O)CC(C)(C)C)c1ccc2c(C(=O)NC3CC3)c(NC(=O)c3cscn3)[nH]c2c1.
What is the InChIKey of N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is KKXQJIMLZAPQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-23(2,3)10-18(29)28(4)14-7-8-15-16(9-14)26-20(19(15)22(31)25-13-5-6-13)27-21(30)17-11-32-12-24-17/h7-9,11-13,26H,5-6,10H2,1-4H3,(H,25,31)(H,27,30).
What are the key properties of N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide?
N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylcarbamoyl)-6-[3,3-dimethylbutanoyl(methyl)amino]-1H-indol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73054034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).