N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide

C30H29FN4O3S — CID 11341775

IUPACN-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)NCc2ccccc2)cc1F
InChIInChI=1S/C30H29FN4O3S/c1-3-38-25-14-11-20(15-23(25)31)26-27(29(37)32-17-19-7-5-4-6-8-19)39-30(35-26)34-24-16-21(10-9-18(24)2)28(36)33-22-12-13-22/h4-11,14-16,22H,3,12-13,17H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)
InChIKeyHLPNQDDEEUTKEK-UHFFFAOYSA-N
MW544.65 g/mol
LogP6.22
Rot. Bonds10

About N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide

N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 11341775) has the molecular formula C30H29FN4O3S and a molecular weight of 544.65 g/mol. Its IUPAC name is N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide
PubChem CID11341775
Molecular FormulaC30H29FN4O3S
Molecular Weight544.65 g/mol
Exact Mass544.19
IUPAC NameN-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)NCc2ccccc2)cc1F
InChIInChI=1S/C30H29FN4O3S/c1-3-38-25-14-11-20(15-23(25)31)26-27(29(37)32-17-19-7-5-4-6-8-19)39-30(35-26)34-24-16-21(10-9-18(24)2)28(36)33-22-12-13-22/h4-11,14-16,22H,3,12-13,17H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)
InChIKeyHLPNQDDEEUTKEK-UHFFFAOYSA-N
XLogP6.22
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide (CID 11341775) is N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide is CCOc1ccc(-c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)NCc2ccccc2)cc1F.
What is the InChIKey of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HLPNQDDEEUTKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3S/c1-3-38-25-14-11-20(15-23(25)31)26-27(29(37)32-17-19-7-5-4-6-8-19)39-30(35-26)34-24-16-21(10-9-18(24)2)28(36)33-22-12-13-22/h4-11,14-16,22H,3,12-13,17H2,1-2H3,(H,32,37)(H,33,36)(H,34,35).
What are the key properties of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide?
N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(4-ethoxy-3-fluorophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11341775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).