(5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

C19H21ClN6O2S2 — CID 160609720

IUPAC(5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3ccc(-c4nnc(C5CC5)o4)[nH]3)cc2Cl)N=C(N)N1C
InChIInChI=1S/C19H21ClN6O2S2/c1-19(9-30(3,27)26(2)18(21)23-19)15-11(20)8-14(29-15)12-6-7-13(22-12)17-25-24-16(28-17)10-4-5-10/h6-8,10,22H,3-5,9H2,1-2H3,(H2,21,23)/t19-,30?/m0/s1
InChIKeyZDFWCOKNUVBNEC-QUZMYUOTSA-N
MW465.00 g/mol
LogP3.43
Rot. Bonds4

About (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 160609720) has the molecular formula C19H21ClN6O2S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID160609720
Molecular FormulaC19H21ClN6O2S2
Molecular Weight465.00 g/mol
Exact Mass464.09
IUPAC Name(5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3ccc(-c4nnc(C5CC5)o4)[nH]3)cc2Cl)N=C(N)N1C
InChIInChI=1S/C19H21ClN6O2S2/c1-19(9-30(3,27)26(2)18(21)23-19)15-11(20)8-14(29-15)12-6-7-13(22-12)17-25-24-16(28-17)10-4-5-10/h6-8,10,22H,3-5,9H2,1-2H3,(H2,21,23)/t19-,30?/m0/s1
InChIKeyZDFWCOKNUVBNEC-QUZMYUOTSA-N
XLogP3.43
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Related Compounds

(5S)-5-[3-chloro-5-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 162244481
(5S)-5-[3-chloro-5-[5-(1-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158489588
(5S)-5-[3-chloro-5-(7-chloro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 157430745
(5S)-5-[3-chloro-5-[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158489586
(5S)-5-[3-chloro-5-(5-pyrazolo[1,5-a]pyridin-7-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158419906
(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 159847116
(5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158456500
(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158484930
5-[3-chloro-5-(5-phenyl-1H-pyrrol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123332386
(5S)-5-[3-chloro-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118406552
(5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158419904
(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 161137235

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 160609720) is (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2sc(-c3ccc(-c4nnc(C5CC5)o4)[nH]3)cc2Cl)N=C(N)N1C.
What is the InChIKey of (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is ZDFWCOKNUVBNEC-QUZMYUOTSA-N. The full InChI is InChI=1S/C19H21ClN6O2S2/c1-19(9-30(3,27)26(2)18(21)23-19)15-11(20)8-14(29-15)12-6-7-13(22-12)17-25-24-16(28-17)10-4-5-10/h6-8,10,22H,3-5,9H2,1-2H3,(H2,21,23)/t19-,30?/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 465.00 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 160609720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).