N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide

C25H25N3O2S — CID 1451102

IUPACN-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide
SMILESCc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)C4CCC4)sc3C)ccc21
InChIInChI=1S/C25H25N3O2S/c1-15-6-3-4-9-20(15)24(30)28-13-12-18-14-19(10-11-21(18)28)22-16(2)31-25(26-22)27-23(29)17-7-5-8-17/h3-4,6,9-11,14,17H,5,7-8,12-13H2,1-2H3,(H,26,27,29)
InChIKeyIMQJUBFHDNJHHA-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.37
Rot. Bonds4

About N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide

N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide (PubChem CID 1451102) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide
PubChem CID1451102
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide
SMILESCc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)C4CCC4)sc3C)ccc21
InChIInChI=1S/C25H25N3O2S/c1-15-6-3-4-9-20(15)24(30)28-13-12-18-14-19(10-11-21(18)28)22-16(2)31-25(26-22)27-23(29)17-7-5-8-17/h3-4,6,9-11,14,17H,5,7-8,12-13H2,1-2H3,(H,26,27,29)
InChIKeyIMQJUBFHDNJHHA-UHFFFAOYSA-N
XLogP5.37
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide (CID 1451102) is N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide is Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)C4CCC4)sc3C)ccc21.
What is the InChIKey of N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide?
The InChIKey is IMQJUBFHDNJHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-15-6-3-4-9-20(15)24(30)28-13-12-18-14-19(10-11-21(18)28)22-16(2)31-25(26-22)27-23(29)17-7-5-8-17/h3-4,6,9-11,14,17H,5,7-8,12-13H2,1-2H3,(H,26,27,29).
What are the key properties of N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide?
N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 431.56 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 1451102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).