(3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine

C16H18F2N6S — CID 175485741

IUPAC(3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILESCc1nnc(Cn2c(N3CCC(F)[C@H](N)C3)nc3cc(F)ccc32)s1
InChIInChI=1S/C16H18F2N6S/c1-9-21-22-15(25-9)8-24-14-3-2-10(17)6-13(14)20-16(24)23-5-4-11(18)12(19)7-23/h2-3,6,11-12H,4-5,7-8,19H2,1H3/t11?,12-/m1/s1
InChIKeyULIRUPWJUORTTF-PIJUOVFKSA-N
MW364.43 g/mol
LogP2.26
Rot. Bonds3

About (3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine

(3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine (PubChem CID 175485741) has the molecular formula C16H18F2N6S and a molecular weight of 364.43 g/mol. Its IUPAC name is (3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
PubChem CID175485741
Molecular FormulaC16H18F2N6S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC Name(3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILESCc1nnc(Cn2c(N3CCC(F)[C@H](N)C3)nc3cc(F)ccc32)s1
InChIInChI=1S/C16H18F2N6S/c1-9-21-22-15(25-9)8-24-14-3-2-10(17)6-13(14)20-16(24)23-5-4-11(18)12(19)7-23/h2-3,6,11-12H,4-5,7-8,19H2,1H3/t11?,12-/m1/s1
InChIKeyULIRUPWJUORTTF-PIJUOVFKSA-N
XLogP2.26
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The IUPAC name of (3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine (CID 175485741) is (3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The canonical SMILES for (3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine is Cc1nnc(Cn2c(N3CCC(F)[C@H](N)C3)nc3cc(F)ccc32)s1.
What is the InChIKey of (3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The InChIKey is ULIRUPWJUORTTF-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H18F2N6S/c1-9-21-22-15(25-9)8-24-14-3-2-10(17)6-13(14)20-16(24)23-5-4-11(18)12(19)7-23/h2-3,6,11-12H,4-5,7-8,19H2,1H3/t11?,12-/m1/s1.
What are the key properties of (3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
(3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine has a molecular weight of 364.43 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine is sourced from PubChem (CID 175485741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).