N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C14H16FN3OS2 — CID 40843550

IUPACN-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CNc2nnc(SC[C@@H]3CCCO3)s2)cc1
InChIInChI=1S/C14H16FN3OS2/c15-11-5-3-10(4-6-11)8-16-13-17-18-14(21-13)20-9-12-2-1-7-19-12/h3-6,12H,1-2,7-9H2,(H,16,17)/t12-/m0/s1
InChIKeyUPTAOMLHEOAZPR-LBPRGKRZSA-N
MW325.43 g/mol
LogP3.56
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 40843550) has the molecular formula C14H16FN3OS2 and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID40843550
Molecular FormulaC14H16FN3OS2
Molecular Weight325.43 g/mol
Exact Mass325.07
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CNc2nnc(SC[C@@H]3CCCO3)s2)cc1
InChIInChI=1S/C14H16FN3OS2/c15-11-5-3-10(4-6-11)8-16-13-17-18-14(21-13)20-9-12-2-1-7-19-12/h3-6,12H,1-2,7-9H2,(H,16,17)/t12-/m0/s1
InChIKeyUPTAOMLHEOAZPR-LBPRGKRZSA-N
XLogP3.56
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9476088
N-(3-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8674210
N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 78609816
N-(2-fluorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2588571
1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 51258731
5-[[(2R)-oxan-2-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 51923364
5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 55860295
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
N-cyclohexyl-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 40626052
(2R)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 41047629
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 134012423
2-N-(4-fluorophenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 40988594

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 40843550) is N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(CNc2nnc(SC[C@@H]3CCCO3)s2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UPTAOMLHEOAZPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16FN3OS2/c15-11-5-3-10(4-6-11)8-16-13-17-18-14(21-13)20-9-12-2-1-7-19-12/h3-6,12H,1-2,7-9H2,(H,16,17)/t12-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 325.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 40843550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).