(1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one

C22H25N3O3S — CID 110063279

IUPAC(1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
SMILESCc1nc(C(=O)N2CCC[C@@H]3NC(=O)c4ccccc4OCC/C=C/C[C@@H]32)cs1
InChIInChI=1S/C22H25N3O3S/c1-15-23-18(14-29-15)22(27)25-12-7-9-17-19(25)10-3-2-6-13-28-20-11-5-4-8-16(20)21(26)24-17/h2-5,8,11,14,17,19H,6-7,9-10,12-13H2,1H3,(H,24,26)/b3-2+/t17-,19-/m0/s1
InChIKeyMQYJTGSOZDVJSV-GOCDNGJGSA-N
MW411.53 g/mol
LogP3.58
Rot. Bonds1

About (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one

(1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one (PubChem CID 110063279) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one.

Molecular Properties

Compound Name(1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
PubChem CID110063279
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
SMILESCc1nc(C(=O)N2CCC[C@@H]3NC(=O)c4ccccc4OCC/C=C/C[C@@H]32)cs1
InChIInChI=1S/C22H25N3O3S/c1-15-23-18(14-29-15)22(27)25-12-7-9-17-19(25)10-3-2-6-13-28-20-11-5-4-8-16(20)21(26)24-17/h2-5,8,11,14,17,19H,6-7,9-10,12-13H2,1H3,(H,24,26)/b3-2+/t17-,19-/m0/s1
InChIKeyMQYJTGSOZDVJSV-GOCDNGJGSA-N
XLogP3.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one with MolForge

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Related Compounds

(1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 133072558
(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 133072577
(6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 171146894
(1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
CID 110063362
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95142953
(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 155902604
[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95328917
(2-methyl-1,3-thiazol-4-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 65198464
N-[4-[(1S,16S)-3-oxo-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-triene-17-carbonyl]-2-pyridinyl]acetamide
CID 155984568
[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97453901
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95295711
(1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide
CID 155984570

Frequently Asked Questions

What is the IUPAC name of (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The IUPAC name of (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one (CID 110063279) is (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one.
What is the SMILES notation for (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The canonical SMILES for (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one is Cc1nc(C(=O)N2CCC[C@@H]3NC(=O)c4ccccc4OCC/C=C/C[C@@H]32)cs1.
What is the InChIKey of (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The InChIKey is MQYJTGSOZDVJSV-GOCDNGJGSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-23-18(14-29-15)22(27)25-12-7-9-17-19(25)10-3-2-6-13-28-20-11-5-4-8-16(20)21(26)24-17/h2-5,8,11,14,17,19H,6-7,9-10,12-13H2,1H3,(H,24,26)/b3-2+/t17-,19-/m0/s1.
What are the key properties of (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
(1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one has a molecular weight of 411.53 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one is sourced from PubChem (CID 110063279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).