(1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C23H29N3O4S — CID 124822212

IUPAC(1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(=O)c1sc(C2CCN(C(=O)[C@H]3[C@H]4C=C[C@@]5(CN(C(C)C)C(=O)[C@@H]35)O4)CC2)nc1C
InChIInChI=1S/C23H29N3O4S/c1-12(2)26-11-23-8-5-16(30-23)17(18(23)22(26)29)21(28)25-9-6-15(7-10-25)20-24-13(3)19(31-20)14(4)27/h5,8,12,15-18H,6-7,9-11H2,1-4H3/t16-,17+,18-,23+/m1/s1
InChIKeyPCNUZSSDYQQJGY-MIVHDCIWSA-N
MW443.57 g/mol
LogP2.55
Rot. Bonds4

About (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 124822212) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID124822212
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(=O)c1sc(C2CCN(C(=O)[C@H]3[C@H]4C=C[C@@]5(CN(C(C)C)C(=O)[C@@H]35)O4)CC2)nc1C
InChIInChI=1S/C23H29N3O4S/c1-12(2)26-11-23-8-5-16(30-23)17(18(23)22(26)29)21(28)25-9-6-15(7-10-25)20-24-13(3)19(31-20)14(4)27/h5,8,12,15-18H,6-7,9-11H2,1-4H3/t16-,17+,18-,23+/m1/s1
InChIKeyPCNUZSSDYQQJGY-MIVHDCIWSA-N
XLogP2.55
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

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Launch Full Analysis

Related Compounds

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,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 51872879
(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469
(1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 136828972
(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123747
(1S,5S,6R,7S)-3-methyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98066725
(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95807074
(1R,7S)-3-pentan-3-yl-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70724984
(1R,5S,6R,7S)-4-oxo-3-propan-2-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 56753198
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39403538
ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate
CID 176542520
ethyl 1-[(1R,5R,6S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate
CID 99988246

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 124822212) is (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CC(=O)c1sc(C2CCN(C(=O)[C@H]3[C@H]4C=C[C@@]5(CN(C(C)C)C(=O)[C@@H]35)O4)CC2)nc1C.
What is the InChIKey of (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is PCNUZSSDYQQJGY-MIVHDCIWSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-12(2)26-11-23-8-5-16(30-23)17(18(23)22(26)29)21(28)25-9-6-15(7-10-25)20-24-13(3)19(31-20)14(4)27/h5,8,12,15-18H,6-7,9-11H2,1-4H3/t16-,17+,18-,23+/m1/s1.
What are the key properties of (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 443.57 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 124822212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).