N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide

C27H25N3O2S — CID 1451021

IUPACN-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
SMILESCc1sc(NC(=O)c2ccc3ccccc3c2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C
InChIInChI=1S/C27H25N3O2S/c1-16(2)26(32)30-13-12-20-15-21(10-11-23(20)30)24-17(3)33-27(28-24)29-25(31)22-9-8-18-6-4-5-7-19(18)14-22/h4-11,14-16H,12-13H2,1-3H3,(H,28,29,31)
InChIKeyGCKVCHBAFAQZMF-UHFFFAOYSA-N
MW455.58 g/mol
LogP6.07
Rot. Bonds4

About N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide

N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide (PubChem CID 1451021) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
PubChem CID1451021
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC NameN-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
SMILESCc1sc(NC(=O)c2ccc3ccccc3c2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C
InChIInChI=1S/C27H25N3O2S/c1-16(2)26(32)30-13-12-20-15-21(10-11-23(20)30)24-17(3)33-27(28-24)29-25(31)22-9-8-18-6-4-5-7-19(18)14-22/h4-11,14-16H,12-13H2,1-3H3,(H,28,29,31)
InChIKeyGCKVCHBAFAQZMF-UHFFFAOYSA-N
XLogP6.07
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 56.07
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-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide (CID 1451021) is N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide is Cc1sc(NC(=O)c2ccc3ccccc3c2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C.
What is the InChIKey of N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide?
The InChIKey is GCKVCHBAFAQZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-16(2)26(32)30-13-12-20-15-21(10-11-23(20)30)24-17(3)33-27(28-24)29-25(31)22-9-8-18-6-4-5-7-19(18)14-22/h4-11,14-16H,12-13H2,1-3H3,(H,28,29,31).
What are the key properties of N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide?
N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 6.07, 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-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 1451021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).