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

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

(1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 133125412) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is (1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	133125412
Molecular Formula	C21H29N3O3S
Molecular Weight	403.55 g/mol
Exact Mass	403.19
IUPAC Name	(1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	CCC(CC)CN1C[C@@]23C=C[C@@H](O2)C(C(=O)N(C)Cc2nc(C)cs2)C3C1=O
InChI	InChI=1S/C21H29N3O3S/c1-5-14(6-2)9-24-12-21-8-7-15(27-21)17(18(21)20(24)26)19(25)23(4)10-16-22-13(3)11-28-16/h7-8,11,14-15,17-18H,5-6,9-10,12H2,1-4H3/t15-,17?,18?,21-/m1/s1
InChIKey	VNNPZZWCAZCJOG-BDROVNNXSA-N
XLogP	2.63
TPSA	62.74 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133125412) is (1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CCC(CC)CN1C[C@@]23C=C[C@@H](O2)C(C(=O)N(C)Cc2nc(C)cs2)C3C1=O.

What is the InChIKey of (1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is VNNPZZWCAZCJOG-BDROVNNXSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-5-14(6-2)9-24-12-21-8-7-15(27-21)17(18(21)20(24)26)19(25)23(4)10-16-22-13(3)11-28-16/h7-8,11,14-15,17-18H,5-6,9-10,12H2,1-4H3/t15-,17?,18?,21-/m1/s1.

What are the key properties of (1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 133125412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).