(4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C20H18N6OS — CID 135909156

IUPAC(4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1nc(COc2ccc([C@H]3N=C(N)Nc4nc5ccccc5n43)cc2)cs1
InChIInChI=1S/C20H18N6OS/c1-12-22-14(11-28-12)10-27-15-8-6-13(7-9-15)18-24-19(21)25-20-23-16-4-2-3-5-17(16)26(18)20/h2-9,11,18H,10H2,1H3,(H3,21,23,24,25)/t18-/m0/s1
InChIKeyPJBVMZRFUTVYTR-SFHVURJKSA-N
MW390.47 g/mol
LogP3.67
Rot. Bonds4

About (4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

(4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 135909156) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is (4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID135909156
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name(4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1nc(COc2ccc([C@H]3N=C(N)Nc4nc5ccccc5n43)cc2)cs1
InChIInChI=1S/C20H18N6OS/c1-12-22-14(11-28-12)10-27-15-8-6-13(7-9-15)18-24-19(21)25-20-23-16-4-2-3-5-17(16)26(18)20/h2-9,11,18H,10H2,1H3,(H3,21,23,24,25)/t18-/m0/s1
InChIKeyPJBVMZRFUTVYTR-SFHVURJKSA-N
XLogP3.67
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 135909156) is (4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is Cc1nc(COc2ccc([C@H]3N=C(N)Nc4nc5ccccc5n43)cc2)cs1.
What is the InChIKey of (4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is PJBVMZRFUTVYTR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-12-22-14(11-28-12)10-27-15-8-6-13(7-9-15)18-24-19(21)25-20-23-16-4-2-3-5-17(16)26(18)20/h2-9,11,18H,10H2,1H3,(H3,21,23,24,25)/t18-/m0/s1.
What are the key properties of (4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 390.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 135909156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).