N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide

C26H18F6N4OS — CID 170009261

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
SMILESCNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NCc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4c3)cc2s1
InChIInChI=1S/C26H18F6N4OS/c1-33-24-36-21-5-3-15(9-22(21)38-24)14-2-4-20-18(8-14)19(12-34-20)23(37)35-11-13-6-16(25(27,28)29)10-17(7-13)26(30,31)32/h2-10,12,34H,11H2,1H3,(H,33,36)(H,35,37)
InChIKeyXVVGKXUHFYINRE-UHFFFAOYSA-N
MW548.51 g/mol
LogP7.45
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide (PubChem CID 170009261) has the molecular formula C26H18F6N4OS and a molecular weight of 548.51 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
PubChem CID170009261
Molecular FormulaC26H18F6N4OS
Molecular Weight548.51 g/mol
Exact Mass548.11
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
SMILESCNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NCc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4c3)cc2s1
InChIInChI=1S/C26H18F6N4OS/c1-33-24-36-21-5-3-15(9-22(21)38-24)14-2-4-20-18(8-14)19(12-34-20)23(37)35-11-13-6-16(25(27,28)29)10-17(7-13)26(30,31)32/h2-10,12,34H,11H2,1H3,(H,33,36)(H,35,37)
InChIKeyXVVGKXUHFYINRE-UHFFFAOYSA-N
XLogP7.45
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide (CID 170009261) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide is CNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NCc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4c3)cc2s1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
The InChIKey is XVVGKXUHFYINRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N4OS/c1-33-24-36-21-5-3-15(9-22(21)38-24)14-2-4-20-18(8-14)19(12-34-20)23(37)35-11-13-6-16(25(27,28)29)10-17(7-13)26(30,31)32/h2-10,12,34H,11H2,1H3,(H,33,36)(H,35,37).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide has a molecular weight of 548.51 g/mol, XLogP of 7.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide is sourced from PubChem (CID 170009261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).