(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide

C14H18N2O4S — CID 100784022

IUPAC(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@]23C[C@@H]2CCN(C)S3(=O)=O)cc1
InChIInChI=1S/C14H18N2O4S/c1-16-8-7-10-9-14(10,21(16,18)19)13(17)15-11-3-5-12(20-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,15,17)/t10-,14-/m0/s1
InChIKeyZDQKNIPNKWMNNQ-HZMBPMFUSA-N
MW310.38 g/mol
LogP1.06
Rot. Bonds3

About (1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide

(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide (PubChem CID 100784022) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
PubChem CID100784022
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@]23C[C@@H]2CCN(C)S3(=O)=O)cc1
InChIInChI=1S/C14H18N2O4S/c1-16-8-7-10-9-14(10,21(16,18)19)13(17)15-11-3-5-12(20-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,15,17)/t10-,14-/m0/s1
InChIKeyZDQKNIPNKWMNNQ-HZMBPMFUSA-N
XLogP1.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783304
(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-N-(4-propan-2-yloxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064059
(1S,5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782074
ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
CID 100782089
(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782003
(2R)-N-(4-methoxyphenyl)-2,4-dimethylmorpholine-2-carboxamide
CID 95839227
N-(4-methoxyphenyl)-2,4-dimethylmorpholine-2-carboxamide
CID 110268121
N-(4-methoxyphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 44995872
(5S)-N-(4-methoxyphenyl)-5-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidine-5-carboxamide
CID 100783459
2,6-dimethyl-1,1-dioxo-N-(4-propan-2-yloxyphenyl)thiazinane-6-carboxamide
CID 133230278
(1S,8R)-N-(4-methoxyphenyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 935322
(1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 830402

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide?
The IUPAC name of (1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide (CID 100784022) is (1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide.
What is the SMILES notation for (1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide?
The canonical SMILES for (1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide is COc1ccc(NC(=O)[C@]23C[C@@H]2CCN(C)S3(=O)=O)cc1.
What is the InChIKey of (1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide?
The InChIKey is ZDQKNIPNKWMNNQ-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-16-8-7-10-9-14(10,21(16,18)19)13(17)15-11-3-5-12(20-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,15,17)/t10-,14-/m0/s1.
What are the key properties of (1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide?
(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide is sourced from PubChem (CID 100784022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).