3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate

C26H34N4O5S — CID 45258276

IUPAC3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)CSC2=O)c1
InChIInChI=1S/C26H34N4O5S/c1-5-29(6-2)13-8-14-35-25(31)27-21-10-7-9-19(15-21)17-30-26(32)36-18-22(28-30)20-11-12-23(33-3)24(16-20)34-4/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,27,31)
InChIKeyWVYHFPSGWCCXMO-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.06
Rot. Bonds12

About 3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate

3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (PubChem CID 45258276) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
PubChem CID45258276
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC Name3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)CSC2=O)c1
InChIInChI=1S/C26H34N4O5S/c1-5-29(6-2)13-8-14-35-25(31)27-21-10-7-9-19(15-21)17-30-26(32)36-18-22(28-30)20-11-12-23(33-3)24(16-20)34-4/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,27,31)
InChIKeyWVYHFPSGWCCXMO-UHFFFAOYSA-N
XLogP5.06
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 5344803
CID 5344803
CID 16885467
CID 16885467
CID 10206118
CID 10206118
CID 15340825
CID 15340825
CID 19357850
CID 19357850
CID 19357852
CID 19357852
CID 19357864
CID 19357864
CID 19357867
CID 19357867
CID 19357868
CID 19357868
CID 19357873
CID 19357873
CID 19357876
CID 19357876
CID 19357877
CID 19357877

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (CID 45258276) is 3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)CSC2=O)c1.
What is the InChIKey of 3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is WVYHFPSGWCCXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-5-29(6-2)13-8-14-35-25(31)27-21-10-7-9-19(15-21)17-30-26(32)36-18-22(28-30)20-11-12-23(33-3)24(16-20)34-4/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,27,31).
What are the key properties of 3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 514.65 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 45258276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).