(1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane

C18H17ClFN3OS — CID 158427563

IUPAC(1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3N)no1.S
InChIInChI=1S/C18H15ClFN3O.H2S/c1-9-22-18(23-24-9)17-14(7-12(19)8-15(17)20)11-2-4-13-10(6-11)3-5-16(13)21;/h2,4,6-8,16H,3,5,21H2,1H3;1H2/t16-;/m0./s1
InChIKeyHBFZNYJKSRSELC-NTISSMGPSA-N
MW377.87 g/mol
LogP4.56
Rot. Bonds2

About (1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane

(1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane (PubChem CID 158427563) has the molecular formula C18H17ClFN3OS and a molecular weight of 377.87 g/mol. Its IUPAC name is (1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane.

Molecular Properties

Compound Name(1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane
PubChem CID158427563
Molecular FormulaC18H17ClFN3OS
Molecular Weight377.87 g/mol
Exact Mass377.08
IUPAC Name(1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3N)no1.S
InChIInChI=1S/C18H15ClFN3O.H2S/c1-9-22-18(23-24-9)17-14(7-12(19)8-15(17)20)11-2-4-13-10(6-11)3-5-16(13)21;/h2,4,6-8,16H,3,5,21H2,1H3;1H2/t16-;/m0./s1
InChIKeyHBFZNYJKSRSELC-NTISSMGPSA-N
XLogP4.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane?
The IUPAC name of (1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane (CID 158427563) is (1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane.
What is the SMILES notation for (1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane?
The canonical SMILES for (1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane is Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3N)no1.S.
What is the InChIKey of (1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane?
The InChIKey is HBFZNYJKSRSELC-NTISSMGPSA-N. The full InChI is InChI=1S/C18H15ClFN3O.H2S/c1-9-22-18(23-24-9)17-14(7-12(19)8-15(17)20)11-2-4-13-10(6-11)3-5-16(13)21;/h2,4,6-8,16H,3,5,21H2,1H3;1H2/t16-;/m0./s1.
What are the key properties of (1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane?
(1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane has a molecular weight of 377.87 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane is sourced from PubChem (CID 158427563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).