(1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C15H18N4O3S2 — CID 118767205

IUPAC(1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1nnc(SCCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C)C(=O)[C@@H]24)O3)s1
InChIInChI=1S/C15H18N4O3S2/c1-8-17-18-14(24-8)23-6-5-16-12(20)10-9-3-4-15(22-9)7-19(2)13(21)11(10)15/h3-4,9-11H,5-7H2,1-2H3,(H,16,20)/t9-,10-,11+,15-/m0/s1
InChIKeyVLUWMOVCCBDWNH-ZVXAKGHKSA-N
MW366.47 g/mol
LogP0.47
Rot. Bonds5

About (1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 118767205) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID118767205
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC Name(1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1nnc(SCCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C)C(=O)[C@@H]24)O3)s1
InChIInChI=1S/C15H18N4O3S2/c1-8-17-18-14(24-8)23-6-5-16-12(20)10-9-3-4-15(22-9)7-19(2)13(21)11(10)15/h3-4,9-11H,5-7H2,1-2H3,(H,16,20)/t9-,10-,11+,15-/m0/s1
InChIKeyVLUWMOVCCBDWNH-ZVXAKGHKSA-N
XLogP0.47
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 118767205) is (1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1nnc(SCCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C)C(=O)[C@@H]24)O3)s1.
What is the InChIKey of (1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is VLUWMOVCCBDWNH-ZVXAKGHKSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-8-17-18-14(24-8)23-6-5-16-12(20)10-9-3-4-15(22-9)7-19(2)13(21)11(10)15/h3-4,9-11H,5-7H2,1-2H3,(H,16,20)/t9-,10-,11+,15-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 118767205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).