(3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide

C23H31N3O4S — CID 164550964

IUPAC(3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide
SMILESCC(C)/N=C1\C[C@H](C(=O)NC2(C)CS(=O)(=O)C2)CO\C1=C(\N)c1cccc(C2CC2)c1
InChIInChI=1S/C23H31N3O4S/c1-14(2)25-19-10-18(22(27)26-23(3)12-31(28,29)13-23)11-30-21(19)20(24)17-6-4-5-16(9-17)15-7-8-15/h4-6,9,14-15,18H,7-8,10-13,24H2,1-3H3,(H,26,27)/b21-20+,25-19+/t18-/m0/s1
InChIKeySNFKFSDFGURNMA-MNKSUYHLSA-N
MW445.59 g/mol
LogP2.38
Rot. Bonds5

About (3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide

(3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide (PubChem CID 164550964) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide.

Molecular Properties

Compound Name(3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide
PubChem CID164550964
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide
SMILESCC(C)/N=C1\C[C@H](C(=O)NC2(C)CS(=O)(=O)C2)CO\C1=C(\N)c1cccc(C2CC2)c1
InChIInChI=1S/C23H31N3O4S/c1-14(2)25-19-10-18(22(27)26-23(3)12-31(28,29)13-23)11-30-21(19)20(24)17-6-4-5-16(9-17)15-7-8-15/h4-6,9,14-15,18H,7-8,10-13,24H2,1-3H3,(H,26,27)/b21-20+,25-19+/t18-/m0/s1
InChIKeySNFKFSDFGURNMA-MNKSUYHLSA-N
XLogP2.38
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide
CID 174019581
(1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide
CID 174019547
(4-amino-3-methyloxolan-3-yl)-(3-cyclobutylphenyl)methanone
CID 114607511
(1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide
CID 174019540
2-amino-1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 117365945
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 84693841
methyl 3-cyclohexylbenzoate
CID 67160762
ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
N-tert-butyl-3-cyclopropyl-N-methylbenzamide
CID 138467117
[1-(aminomethyl)-4-methylcyclohexyl]-(3-cyclobutylphenyl)methanone
CID 114607743
(E)-1-(3-cyclobutylphenyl)pent-2-en-1-one
CID 103454372

Frequently Asked Questions

What is the IUPAC name of (3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide?
The IUPAC name of (3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide (CID 164550964) is (3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide.
What is the SMILES notation for (3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide?
The canonical SMILES for (3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide is CC(C)/N=C1\C[C@H](C(=O)NC2(C)CS(=O)(=O)C2)CO\C1=C(\N)c1cccc(C2CC2)c1.
What is the InChIKey of (3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide?
The InChIKey is SNFKFSDFGURNMA-MNKSUYHLSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-14(2)25-19-10-18(22(27)26-23(3)12-31(28,29)13-23)11-30-21(19)20(24)17-6-4-5-16(9-17)15-7-8-15/h4-6,9,14-15,18H,7-8,10-13,24H2,1-3H3,(H,26,27)/b21-20+,25-19+/t18-/m0/s1.
What are the key properties of (3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide?
(3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide is sourced from PubChem (CID 164550964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).