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

C25H19N5O2S — CID 86762853

IUPACN-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide
SMILESCc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cccnc3)cc12
InChIInChI=1S/C25H19N5O2S/c1-14-16(5-2-6-20(14)30-24(32)25-28-10-11-33-25)17-7-8-18(23(26)31)22-19(17)12-21(29-22)15-4-3-9-27-13-15/h2-13,29H,1H3,(H2,26,31)(H,30,32)
InChIKeyITXNGEZJCOLBOO-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.01
Rot. Bonds5

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

N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide (PubChem CID 86762853) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide
PubChem CID86762853
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC NameN-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide
SMILESCc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cccnc3)cc12
InChIInChI=1S/C25H19N5O2S/c1-14-16(5-2-6-20(14)30-24(32)25-28-10-11-33-25)17-7-8-18(23(26)31)22-19(17)12-21(29-22)15-4-3-9-27-13-15/h2-13,29H,1H3,(H2,26,31)(H,30,32)
InChIKeyITXNGEZJCOLBOO-UHFFFAOYSA-N
XLogP5.01
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide (CID 86762853) is N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide is Cc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cccnc3)cc12.
What is the InChIKey of N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is ITXNGEZJCOLBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c1-14-16(5-2-6-20(14)30-24(32)25-28-10-11-33-25)17-7-8-18(23(26)31)22-19(17)12-21(29-22)15-4-3-9-27-13-15/h2-13,29H,1H3,(H2,26,31)(H,30,32).
What are the key properties of N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide?
N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-carbamoyl-2-pyridin-3-yl-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 86762853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).