2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide

C18H19N3O3S — CID 146413607

IUPAC2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide
SMILESCc1ccccc1CN1CC2(CC2)Oc2ncc(C(N)=O)cc2S1=O
InChIInChI=1S/C18H19N3O3S/c1-12-4-2-3-5-13(12)10-21-11-18(6-7-18)24-17-15(25(21)23)8-14(9-20-17)16(19)22/h2-5,8-9H,6-7,10-11H2,1H3,(H2,19,22)
InChIKeyKYAXQSQNEFASGZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.94
Rot. Bonds3

About 2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide

2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide (PubChem CID 146413607) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide
PubChem CID146413607
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide
SMILESCc1ccccc1CN1CC2(CC2)Oc2ncc(C(N)=O)cc2S1=O
InChIInChI=1S/C18H19N3O3S/c1-12-4-2-3-5-13(12)10-21-11-18(6-7-18)24-17-15(25(21)23)8-14(9-20-17)16(19)22/h2-5,8-9H,6-7,10-11H2,1H3,(H2,19,22)
InChIKeyKYAXQSQNEFASGZ-UHFFFAOYSA-N
XLogP1.94
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 134788756
CID 134788756
CID 134790036
CID 134790036
3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid
CID 146413280
2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
CID 146412898
8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
CID 146412944
2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile
CID 146413044
2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
CID 146413288
2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
CID 146413560
8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1,1-dioxide
CID 146413591
1',1'-Dioxospiro[cyclopropane-1,4'-pyrido[2,3-b][1,4,5]oxathiazepine]-8'-carboxamide
CID 175983640
N-(3,4-dimethylphenyl)sulfonyl-6-propan-2-yloxypyridine-3-carboxamide
CID 60493228
6-propan-2-yloxy-N-(4-propylphenyl)sulfonylpyridine-3-carboxamide
CID 60493948

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide?
The IUPAC name of 2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide (CID 146413607) is 2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide is Cc1ccccc1CN1CC2(CC2)Oc2ncc(C(N)=O)cc2S1=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide?
The InChIKey is KYAXQSQNEFASGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12-4-2-3-5-13(12)10-21-11-18(6-7-18)24-17-15(25(21)23)8-14(9-20-17)16(19)22/h2-5,8-9H,6-7,10-11H2,1H3,(H2,19,22).
What are the key properties of 2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide?
2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-8-carboxamide is sourced from PubChem (CID 146413607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).