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

C16H17N5O3S — CID 118763719

IUPAC(1R,5S,6R,7S)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1nn2cc(CNC(=O)[C@H]3[C@@H]4C=C[C@@]5(CN(C)C(=O)[C@@H]35)O4)nc2s1
InChIInChI=1S/C16H17N5O3S/c1-8-19-21-6-9(18-15(21)25-8)5-17-13(22)11-10-3-4-16(24-10)7-20(2)14(23)12(11)16/h3-4,6,10-12H,5,7H2,1-2H3,(H,17,22)/t10-,11-,12+,16-/m0/s1
InChIKeyMKBMFXLWPBFWJH-OVZMXSCWSA-N
MW359.41 g/mol
LogP0.13
Rot. Bonds3

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

(1R,5S,6R,7S)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 118763719) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-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-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID118763719
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name(1R,5S,6R,7S)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1nn2cc(CNC(=O)[C@H]3[C@@H]4C=C[C@@]5(CN(C)C(=O)[C@@H]35)O4)nc2s1
InChIInChI=1S/C16H17N5O3S/c1-8-19-21-6-9(18-15(21)25-8)5-17-13(22)11-10-3-4-16(24-10)7-20(2)14(23)12(11)16/h3-4,6,10-12H,5,7H2,1-2H3,(H,17,22)/t10-,11-,12+,16-/m0/s1
InChIKeyMKBMFXLWPBFWJH-OVZMXSCWSA-N
XLogP0.13
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(1R,5S,6R,7S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 118785436
(1R,5S,6R,7S)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 118769002
6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 110220601
(1R,7R)-4-oxo-3-(2-phenylethyl)-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521270
(1S,5R,6R,7R)-N-benzyl-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98715307
(5R)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.5]decane-9-carboxamide
CID 126445281
(5S)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.5]decane-9-carboxamide
CID 126445282
(1S,5R,6R,7R)-N-(furan-2-ylmethyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98714183
(1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124808331
(1S,5R,6R,7R)-4-oxo-3-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504432
(1R,5S,6R,7R)-4-oxo-3-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98387843

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-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-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 118763719) is (1R,5S,6R,7S)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-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-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-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-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1nn2cc(CNC(=O)[C@H]3[C@@H]4C=C[C@@]5(CN(C)C(=O)[C@@H]35)O4)nc2s1.
What is the InChIKey of (1R,5S,6R,7S)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is MKBMFXLWPBFWJH-OVZMXSCWSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-8-19-21-6-9(18-15(21)25-8)5-17-13(22)11-10-3-4-16(24-10)7-20(2)14(23)12(11)16/h3-4,6,10-12H,5,7H2,1-2H3,(H,17,22)/t10-,11-,12+,16-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5S,6R,7S)-3-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 0.13, 3 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-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 118763719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).