N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide

C22H16F3N5OS — CID 157037031

IUPACN-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
SMILESCn1ccnc1CNC(=O)c1ccc2c(c1)c1csnc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N5OS/c1-29-9-8-26-19(29)11-27-21(31)13-2-7-18-16(10-13)17-12-32-28-20(17)30(18)15-5-3-14(4-6-15)22(23,24)25/h2-10,12H,11H2,1H3,(H,27,31)
InChIKeyGUGYXVWIQNBKAG-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.92
Rot. Bonds4

About N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide

N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide (PubChem CID 157037031) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
PubChem CID157037031
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
SMILESCn1ccnc1CNC(=O)c1ccc2c(c1)c1csnc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N5OS/c1-29-9-8-26-19(29)11-27-21(31)13-2-7-18-16(10-13)17-12-32-28-20(17)30(18)15-5-3-14(4-6-15)22(23,24)25/h2-10,12H,11H2,1H3,(H,27,31)
InChIKeyGUGYXVWIQNBKAG-UHFFFAOYSA-N
XLogP4.92
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide (CID 157037031) is N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide is Cn1ccnc1CNC(=O)c1ccc2c(c1)c1csnc1n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide?
The InChIKey is GUGYXVWIQNBKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c1-29-9-8-26-19(29)11-27-21(31)13-2-7-18-16(10-13)17-12-32-28-20(17)30(18)15-5-3-14(4-6-15)22(23,24)25/h2-10,12H,11H2,1H3,(H,27,31).
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide?
N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide is sourced from PubChem (CID 157037031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).