(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

C13H16FN5O2S — CID 34483312

IUPAC(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cn1nnc(-c2ccc(F)cc2)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FN5O2S/c1-18(12-6-7-22(20,21)8-12)9-19-16-13(15-17-19)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyAJMTVQQTPSNHQO-LBPRGKRZSA-N
MW325.37 g/mol
LogP0.56
Rot. Bonds4

About (3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 34483312) has the molecular formula C13H16FN5O2S and a molecular weight of 325.37 g/mol. Its IUPAC name is (3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID34483312
Molecular FormulaC13H16FN5O2S
Molecular Weight325.37 g/mol
Exact Mass325.10
IUPAC Name(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cn1nnc(-c2ccc(F)cc2)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FN5O2S/c1-18(12-6-7-22(20,21)8-12)9-19-16-13(15-17-19)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyAJMTVQQTPSNHQO-LBPRGKRZSA-N
XLogP0.56
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 8505968
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2569152
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 25490539
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7702610
(3R)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 95276186
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 42926861
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 125179585
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7633112
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392652
N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methyl-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 86887445
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 52532535

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 34483312) is (3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(Cn1nnc(-c2ccc(F)cc2)n1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is AJMTVQQTPSNHQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16FN5O2S/c1-18(12-6-7-22(20,21)8-12)9-19-16-13(15-17-19)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 325.37 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 34483312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).