N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide

C25H22N6O2S — CID 86763129

IUPACN-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(C)c4)cc23)cccc1N(C)C(=O)c1nccs1
InChIInChI=1S/C25H22N6O2S/c1-14-16(5-4-6-21(14)31(3)25(33)24-27-9-10-34-24)17-7-8-18(23(26)32)22-19(17)11-20(29-22)15-12-28-30(2)13-15/h4-13,29H,1-3H3,(H2,26,32)
InChIKeyAASFPRBEMWDUEL-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.38
Rot. Bonds5

About N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide

N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide (PubChem CID 86763129) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide
PubChem CID86763129
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC NameN-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(C)c4)cc23)cccc1N(C)C(=O)c1nccs1
InChIInChI=1S/C25H22N6O2S/c1-14-16(5-4-6-21(14)31(3)25(33)24-27-9-10-34-24)17-7-8-18(23(26)32)22-19(17)11-20(29-22)15-12-28-30(2)13-15/h4-13,29H,1-3H3,(H2,26,32)
InChIKeyAASFPRBEMWDUEL-UHFFFAOYSA-N
XLogP4.38
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide (CID 86763129) is N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide is Cc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(C)c4)cc23)cccc1N(C)C(=O)c1nccs1.
What is the InChIKey of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is AASFPRBEMWDUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-14-16(5-4-6-21(14)31(3)25(33)24-27-9-10-34-24)17-7-8-18(23(26)32)22-19(17)11-20(29-22)15-12-28-30(2)13-15/h4-13,29H,1-3H3,(H2,26,32).
What are the key properties of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide?
N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 86763129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).