N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide

C24H22F3N5O2S — CID 58279414

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESCc1nc(NC(=O)c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4C(F)(F)F)nc23)sc1C
InChIInChI=1S/C24H22F3N5O2S/c1-13-14(2)35-23(28-13)31-22(33)17-4-3-5-19-20(17)30-21(29-19)16-7-6-15(12-18(16)24(25,26)27)32-8-10-34-11-9-32/h3-7,12H,8-11H2,1-2H3,(H,29,30)(H,28,31,33)
InChIKeyDYECQISXNXCYML-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.41
Rot. Bonds4

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 58279414) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID58279414
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESCc1nc(NC(=O)c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4C(F)(F)F)nc23)sc1C
InChIInChI=1S/C24H22F3N5O2S/c1-13-14(2)35-23(28-13)31-22(33)17-4-3-5-19-20(17)30-21(29-19)16-7-6-15(12-18(16)24(25,26)27)32-8-10-34-11-9-32/h3-7,12H,8-11H2,1-2H3,(H,29,30)(H,28,31,33)
InChIKeyDYECQISXNXCYML-UHFFFAOYSA-N
XLogP5.41
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide (CID 58279414) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide is Cc1nc(NC(=O)c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4C(F)(F)F)nc23)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is DYECQISXNXCYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-13-14(2)35-23(28-13)31-22(33)17-4-3-5-19-20(17)30-21(29-19)16-7-6-15(12-18(16)24(25,26)27)32-8-10-34-11-9-32/h3-7,12H,8-11H2,1-2H3,(H,29,30)(H,28,31,33).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 501.53 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58279414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).