N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine

C29H27F3N6S — CID 90466088

IUPACN-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cc(CN4CCCCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C29H27F3N6S/c1-18-10-24-25(14-23(18)36-28-37-26(17-39-28)20-6-5-7-33-15-20)35-27(34-24)21-11-19(12-22(13-21)29(30,31)32)16-38-8-3-2-4-9-38/h5-7,10-15,17H,2-4,8-9,16H2,1H3,(H,34,35)(H,36,37)
InChIKeyYCCZMOACTVGCIF-UHFFFAOYSA-N
MW548.64 g/mol
LogP7.81
Rot. Bonds6

About N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine

N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 90466088) has the molecular formula C29H27F3N6S and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID90466088
Molecular FormulaC29H27F3N6S
Molecular Weight548.64 g/mol
Exact Mass548.20
IUPAC NameN-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cc(CN4CCCCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C29H27F3N6S/c1-18-10-24-25(14-23(18)36-28-37-26(17-39-28)20-6-5-7-33-15-20)35-27(34-24)21-11-19(12-22(13-21)29(30,31)32)16-38-8-3-2-4-9-38/h5-7,10-15,17H,2-4,8-9,16H2,1H3,(H,34,35)(H,36,37)
InChIKeyYCCZMOACTVGCIF-UHFFFAOYSA-N
XLogP7.81
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 121363122
N-[6-methyl-2-(3-methylimidazol-4-yl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 90467537
N-[6-methyl-2-(4-pyrazol-1-ylphenyl)-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 90466965
6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine
CID 90468101
4-[2-[[6-methyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzamide
CID 90467412
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 59279401
ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 144702954
N-[2-methyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791198
N-[6-methyl-1-propan-2-yl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 90467963
4-methyl-N-[3-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 51030715
4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11385486
N-(4-butyl-2-methylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791492

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 90466088) is N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is Cc1cc2[nH]c(-c3cc(CN4CCCCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is YCCZMOACTVGCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6S/c1-18-10-24-25(14-23(18)36-28-37-26(17-39-28)20-6-5-7-33-15-20)35-27(34-24)21-11-19(12-22(13-21)29(30,31)32)16-38-8-3-2-4-9-38/h5-7,10-15,17H,2-4,8-9,16H2,1H3,(H,34,35)(H,36,37).
What are the key properties of N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 548.64 g/mol, XLogP of 7.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90466088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).