(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

C21H22N2O4S2 — CID 125063176

IUPAC(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C(Nc1ccc(OC2CSC2)cc1)[C@]12C[C@H]1CN(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C21H22N2O4S2/c24-20(22-17-6-8-18(9-7-17)27-19-13-28-14-19)21-10-16(21)12-23(29(21,25)26)11-15-4-2-1-3-5-15/h1-9,16,19H,10-14H2,(H,22,24)/t16-,21-/m0/s1
InChIKeyIKUDWQTTXMQQFJ-KKSFZXQISA-N
MW430.55 g/mol
LogP2.72
Rot. Bonds6

About (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 125063176) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID125063176
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C(Nc1ccc(OC2CSC2)cc1)[C@]12C[C@H]1CN(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C21H22N2O4S2/c24-20(22-17-6-8-18(9-7-17)27-19-13-28-14-19)21-10-16(21)12-23(29(21,25)26)11-15-4-2-1-3-5-15/h1-9,16,19H,10-14H2,(H,22,24)/t16-,21-/m0/s1
InChIKeyIKUDWQTTXMQQFJ-KKSFZXQISA-N
XLogP2.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063072
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063165
(1R,5R)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783392
(1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063523
(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782003
6-methyl-1,1-dioxo-2-phenyl-N-[4-(thietan-3-yloxy)phenyl]thiazinane-6-carboxamide
CID 133230237
2-benzyl-2,3-diphenyl-N-[4-(thietan-3-yloxy)phenyl]propanamide
CID 100782858
1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide
CID 100781195
(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783304
(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063514
(1S,5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782074
1-[1-(pyrrolidine-1-carbonyl)cyclopropyl]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide
CID 100780604

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 125063176) is (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is O=C(Nc1ccc(OC2CSC2)cc1)[C@]12C[C@H]1CN(Cc1ccccc1)S2(=O)=O.
What is the InChIKey of (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is IKUDWQTTXMQQFJ-KKSFZXQISA-N. The full InChI is InChI=1S/C21H22N2O4S2/c24-20(22-17-6-8-18(9-7-17)27-19-13-28-14-19)21-10-16(21)12-23(29(21,25)26)11-15-4-2-1-3-5-15/h1-9,16,19H,10-14H2,(H,22,24)/t16-,21-/m0/s1.
What are the key properties of (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 125063176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).