2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C22H21F3N4O3S2 — CID 167291667

IUPAC2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCc1cnc(-c2cc3c(N)cccc3n2CC(F)(F)F)s1
InChIInChI=1S/C22H21F3N4O3S2/c1-32-20-8-14(34(2,30)31)6-7-17(20)27-10-13-11-28-21(33-13)19-9-15-16(26)4-3-5-18(15)29(19)12-22(23,24)25/h3-9,11,27H,10,12,26H2,1-2H3
InChIKeyLVSWHKBNXANNMB-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.93
Rot. Bonds7

About 2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 167291667) has the molecular formula C22H21F3N4O3S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID167291667
Molecular FormulaC22H21F3N4O3S2
Molecular Weight510.56 g/mol
Exact Mass510.10
IUPAC Name2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCc1cnc(-c2cc3c(N)cccc3n2CC(F)(F)F)s1
InChIInChI=1S/C22H21F3N4O3S2/c1-32-20-8-14(34(2,30)31)6-7-17(20)27-10-13-11-28-21(33-13)19-9-15-16(26)4-3-5-18(15)29(19)12-22(23,24)25/h3-9,11,27H,10,12,26H2,1-2H3
InChIKeyLVSWHKBNXANNMB-UHFFFAOYSA-N
XLogP4.93
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 167291667) is 2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCc1cnc(-c2cc3c(N)cccc3n2CC(F)(F)F)s1.
What is the InChIKey of 2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is LVSWHKBNXANNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S2/c1-32-20-8-14(34(2,30)31)6-7-17(20)27-10-13-11-28-21(33-13)19-9-15-16(26)4-3-5-18(15)29(19)12-22(23,24)25/h3-9,11,27H,10,12,26H2,1-2H3.
What are the key properties of 2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 510.56 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methoxy-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 167291667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).