N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide

C18H19ClN4O2S — CID 141443717

IUPACN-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
SMILESCCCCNC(=O)c1sc2nc(=O)c(Cc3ccccc3Cl)nn2c1C
InChIInChI=1S/C18H19ClN4O2S/c1-3-4-9-20-17(25)15-11(2)23-18(26-15)21-16(24)14(22-23)10-12-7-5-6-8-13(12)19/h5-8H,3-4,9-10H2,1-2H3,(H,20,25)
InChIKeyVRHIPCRSBFBRSU-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.23
Rot. Bonds6

About N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide

N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide (PubChem CID 141443717) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
PubChem CID141443717
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC NameN-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
SMILESCCCCNC(=O)c1sc2nc(=O)c(Cc3ccccc3Cl)nn2c1C
InChIInChI=1S/C18H19ClN4O2S/c1-3-4-9-20-17(25)15-11(2)23-18(26-15)21-16(24)14(22-23)10-12-7-5-6-8-13(12)19/h5-8H,3-4,9-10H2,1-2H3,(H,20,25)
InChIKeyVRHIPCRSBFBRSU-UHFFFAOYSA-N
XLogP3.23
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluorophenyl)methyl]-3-methyl-7-oxo-N-propan-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141443702
N-cyclopropyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141443723
2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 141454227
6-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141534025
N,N-dibutyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141534028
N-[(2-chlorophenyl)methyl]-2-ethyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 122176388
N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4526205
N-[(2-chlorophenyl)methyl]-2-(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide
CID 141442386
6-[(2-Chlorophenyl)methyl]-3-methyl-2-(morpholine-4-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
CID 141443697
6-[(2-Chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
CID 141443698
6-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141443699
N,6-bis[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141443700

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide?
The IUPAC name of N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide (CID 141443717) is N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide.
What is the SMILES notation for N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide?
The canonical SMILES for N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide is CCCCNC(=O)c1sc2nc(=O)c(Cc3ccccc3Cl)nn2c1C.
What is the InChIKey of N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide?
The InChIKey is VRHIPCRSBFBRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-3-4-9-20-17(25)15-11(2)23-18(26-15)21-16(24)14(22-23)10-12-7-5-6-8-13(12)19/h5-8H,3-4,9-10H2,1-2H3,(H,20,25).
What are the key properties of N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide?
N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide has a molecular weight of 390.90 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide is sourced from PubChem (CID 141443717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).