(1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide

C20H27N3O4S — CID 155902648

IUPAC(1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
SMILESO=C(NC1CCCC1)N1C[C@H]2C[C@H]3[C@](C1)(CN(Cc1ccccc1)S3(=O)=O)O2
InChIInChI=1S/C20H27N3O4S/c24-19(21-16-8-4-5-9-16)22-12-17-10-18-20(13-22,27-17)14-23(28(18,25)26)11-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,21,24)/t17-,18+,20+/m1/s1
InChIKeyXZTVIVYKFRPQES-HBFSDRIKSA-N
MW405.52 g/mol
LogP1.70
Rot. Bonds3

About (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide

(1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide (PubChem CID 155902648) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide.

Molecular Properties

Compound Name(1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
PubChem CID155902648
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name(1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
SMILESO=C(NC1CCCC1)N1C[C@H]2C[C@H]3[C@](C1)(CN(Cc1ccccc1)S3(=O)=O)O2
InChIInChI=1S/C20H27N3O4S/c24-19(21-16-8-4-5-9-16)22-12-17-10-18-20(13-22,27-17)14-23(28(18,25)26)11-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,21,24)/t17-,18+,20+/m1/s1
InChIKeyXZTVIVYKFRPQES-HBFSDRIKSA-N
XLogP1.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide with MolForge

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Related Compounds

3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide
CID 24868076
[(1S,5S,7R)-3-[(4-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441498
1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97441516
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133140106
(3R,5S)-N-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 94493957
N-cyclohexyl-3a-(2-phenylethyl)-2-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 138807668
(3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 146068625
N-cyclohexyl-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide
CID 110747168
(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 97441598
(3aR,7aR)-2-benzyl-N-cyclohexyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 146068560
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
6-(benzylamino)-N-cyclopentyl-3-(pyrrolidine-1-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-9-carboxamide
CID 131670205

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
The IUPAC name of (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide (CID 155902648) is (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide.
What is the SMILES notation for (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
The canonical SMILES for (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide is O=C(NC1CCCC1)N1C[C@H]2C[C@H]3[C@](C1)(CN(Cc1ccccc1)S3(=O)=O)O2.
What is the InChIKey of (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
The InChIKey is XZTVIVYKFRPQES-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H27N3O4S/c24-19(21-16-8-4-5-9-16)22-12-17-10-18-20(13-22,27-17)14-23(28(18,25)26)11-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,21,24)/t17-,18+,20+/m1/s1.
What are the key properties of (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide?
(1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide is sourced from PubChem (CID 155902648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).