N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide

C20H29N3O5S — CID 45492358

IUPACN-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NC2CCCCCC2)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C20H29N3O5S/c1-28-18-11-10-16(14-17(18)23-12-6-7-13-29(23,26)27)22-20(25)19(24)21-15-8-4-2-3-5-9-15/h10-11,14-15H,2-9,12-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyHLMYLBDKXWNVDK-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.40
Rot. Bonds4

About N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide

N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide (PubChem CID 45492358) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide.

Molecular Properties

Compound NameN-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide
PubChem CID45492358
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC NameN-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NC2CCCCCC2)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C20H29N3O5S/c1-28-18-11-10-16(14-17(18)23-12-6-7-13-29(23,26)27)22-20(25)19(24)21-15-8-4-2-3-5-9-15/h10-11,14-15H,2-9,12-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyHLMYLBDKXWNVDK-UHFFFAOYSA-N
XLogP2.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]propanamide
CID 110353572
1-cyclohexyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]urea
CID 112505703
N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 51973291
N-cyclopentyl-N'-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679550
N-cyclopentyl-N'-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide
CID 7627719
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide
CID 124652070
2-cyclopropyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]propanamide
CID 110622906
N'-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-N-(2-hydroxypropyl)oxamide
CID 75269759
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(oxan-4-yl)urea
CID 110623074
1-(3-chlorophenyl)-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]urea
CID 112505914
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110622991
N-(3,4-dimethoxyphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685697

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide?
The IUPAC name of N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide (CID 45492358) is N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide.
What is the SMILES notation for N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide?
The canonical SMILES for N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide is COc1ccc(NC(=O)C(=O)NC2CCCCCC2)cc1N1CCCCS1(=O)=O.
What is the InChIKey of N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide?
The InChIKey is HLMYLBDKXWNVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-28-18-11-10-16(14-17(18)23-12-6-7-13-29(23,26)27)22-20(25)19(24)21-15-8-4-2-3-5-9-15/h10-11,14-15H,2-9,12-13H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide?
N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide has a molecular weight of 423.54 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide is sourced from PubChem (CID 45492358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).