1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile

C30H33N9OS2 — CID 144631119

IUPAC1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile
SMILESC=C(Cc1ncccc1C#N)Nc1nnc(C2CCC[C@H](C(=C)S/C(=N/C)NC)C2)s1.N#Cc1cccnc1CC=O
InChIInChI=1S/C22H27N7S2.C8H6N2O/c1-14(11-19-18(13-23)9-6-10-26-19)27-22-29-28-20(31-22)17-8-5-7-16(12-17)15(2)30-21(24-3)25-4;9-6-7-2-1-4-10-8(7)3-5-11/h6,9-10,16-17H,1-2,5,7-8,11-12H2,3-4H3,(H,24,25)(H,27,29);1-2,4-5H,3H2/t16-,17?;/m0./s1
InChIKeyRBKLHOFVKVQENB-KHTASDDNSA-N
MW599.79 g/mol
LogP5.39
Rot. Bonds9

About 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile

1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile (PubChem CID 144631119) has the molecular formula C30H33N9OS2 and a molecular weight of 599.79 g/mol. Its IUPAC name is 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile
PubChem CID144631119
Molecular FormulaC30H33N9OS2
Molecular Weight599.79 g/mol
Exact Mass599.22
IUPAC Name1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile
SMILESC=C(Cc1ncccc1C#N)Nc1nnc(C2CCC[C@H](C(=C)S/C(=N/C)NC)C2)s1.N#Cc1cccnc1CC=O
InChIInChI=1S/C22H27N7S2.C8H6N2O/c1-14(11-19-18(13-23)9-6-10-26-19)27-22-29-28-20(31-22)17-8-5-7-16(12-17)15(2)30-21(24-3)25-4;9-6-7-2-1-4-10-8(7)3-5-11/h6,9-10,16-17H,1-2,5,7-8,11-12H2,3-4H3,(H,24,25)(H,27,29);1-2,4-5H,3H2/t16-,17?;/m0./s1
InChIKeyRBKLHOFVKVQENB-KHTASDDNSA-N
XLogP5.39
TPSA152.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile (CID 144631119) is 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile is C=C(Cc1ncccc1C#N)Nc1nnc(C2CCC[C@H](C(=C)S/C(=N/C)NC)C2)s1.N#Cc1cccnc1CC=O.
What is the InChIKey of 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile?
The InChIKey is RBKLHOFVKVQENB-KHTASDDNSA-N. The full InChI is InChI=1S/C22H27N7S2.C8H6N2O/c1-14(11-19-18(13-23)9-6-10-26-19)27-22-29-28-20(31-22)17-8-5-7-16(12-17)15(2)30-21(24-3)25-4;9-6-7-2-1-4-10-8(7)3-5-11/h6,9-10,16-17H,1-2,5,7-8,11-12H2,3-4H3,(H,24,25)(H,27,29);1-2,4-5H,3H2/t16-,17?;/m0./s1.
What are the key properties of 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile?
1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile has a molecular weight of 599.79 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-[5-[3-(3-cyano-2-pyridinyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethenyl N,N'-dimethylcarbamimidothioate;2-(2-oxoethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 144631119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).