(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

C17H21N3O3S — CID 118785436

IUPAC(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
SMILESCc1nc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C)C(=O)[C@@H]24)O3)sc1C
InChIInChI=1S/C17H21N3O3S/c1-9-10(2)24-12(19-9)5-7-18-15(21)13-11-4-6-17(23-11)8-20(3)16(22)14(13)17/h4,6,11,13-14H,5,7-8H2,1-3H3,(H,18,21)/t11-,13-,14+,17-/m0/s1
InChIKeyYNUQNHMNVSVSCG-DPYKFYPSSA-N
MW347.44 g/mol
LogP0.83
Rot. Bonds4

About (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

(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 (PubChem CID 118785436) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118785436
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(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
SMILESCc1nc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C)C(=O)[C@@H]24)O3)sc1C
InChIInChI=1S/C17H21N3O3S/c1-9-10(2)24-12(19-9)5-7-18-15(21)13-11-4-6-17(23-11)8-20(3)16(22)14(13)17/h4,6,11,13-14H,5,7-8H2,1-3H3,(H,18,21)/t11-,13-,14+,17-/m0/s1
InChIKeyYNUQNHMNVSVSCG-DPYKFYPSSA-N
XLogP0.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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)-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
(1S,7S)-N-[2-(4-methoxyphenyl)ethyl]-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 154808254
(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527446
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
(1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98655817
(5R,7S)-4-oxo-N-propyl-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 86809852
(1S,5R,6R,7S)-N,3-bis[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139755
3-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119891748
(1R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176532570
(1R,5S,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40854663
(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41062178

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C)C(=O)[C@@H]24)O3)sc1C.
What is the InChIKey of (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?
The InChIKey is YNUQNHMNVSVSCG-DPYKFYPSSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-9-10(2)24-12(19-9)5-7-18-15(21)13-11-4-6-17(23-11)8-20(3)16(22)14(13)17/h4,6,11,13-14H,5,7-8H2,1-3H3,(H,18,21)/t11-,13-,14+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 347.44 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118785436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).