N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide

C27H25N5O3S — CID 86763067

IUPACN-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
SMILESCC(=O)N1CC=C(c2cc3c(-c4cccc(NC(=O)c5nccs5)c4C)ccc(C(N)=O)c3[nH]2)CC1
InChIInChI=1S/C27H25N5O3S/c1-15-18(4-3-5-22(15)31-26(35)27-29-10-13-36-27)19-6-7-20(25(28)34)24-21(19)14-23(30-24)17-8-11-32(12-9-17)16(2)33/h3-8,10,13-14,30H,9,11-12H2,1-2H3,(H2,28,34)(H,31,35)
InChIKeyMWVFWTLSWUXGPP-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.59
Rot. Bonds5

About N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide

N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide (PubChem CID 86763067) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
PubChem CID86763067
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC NameN-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
SMILESCC(=O)N1CC=C(c2cc3c(-c4cccc(NC(=O)c5nccs5)c4C)ccc(C(N)=O)c3[nH]2)CC1
InChIInChI=1S/C27H25N5O3S/c1-15-18(4-3-5-22(15)31-26(35)27-29-10-13-36-27)19-6-7-20(25(28)34)24-21(19)14-23(30-24)17-8-11-32(12-9-17)16(2)33/h3-8,10,13-14,30H,9,11-12H2,1-2H3,(H2,28,34)(H,31,35)
InChIKeyMWVFWTLSWUXGPP-UHFFFAOYSA-N
XLogP4.59
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide (CID 86763067) is N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide is CC(=O)N1CC=C(c2cc3c(-c4cccc(NC(=O)c5nccs5)c4C)ccc(C(N)=O)c3[nH]2)CC1.
What is the InChIKey of N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is MWVFWTLSWUXGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-15-18(4-3-5-22(15)31-26(35)27-29-10-13-36-27)19-6-7-20(25(28)34)24-21(19)14-23(30-24)17-8-11-32(12-9-17)16(2)33/h3-8,10,13-14,30H,9,11-12H2,1-2H3,(H2,28,34)(H,31,35).
What are the key properties of N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 86763067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).