N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

C18H16N6O2S — CID 135878562

IUPACN-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H16N6O2S/c1-23(9-15-21-14-6-7-27-16(14)17(25)22-15)18(26)13-4-2-12(3-5-13)8-24-11-19-10-20-24/h2-7,10-11H,8-9H2,1H3,(H,21,22,25)
InChIKeyIWFAJVJYPMGPAV-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.90
Rot. Bonds5

About N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 135878562) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID135878562
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC NameN-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H16N6O2S/c1-23(9-15-21-14-6-7-27-16(14)17(25)22-15)18(26)13-4-2-12(3-5-13)8-24-11-19-10-20-24/h2-7,10-11H,8-9H2,1H3,(H,21,22,25)
InChIKeyIWFAJVJYPMGPAV-UHFFFAOYSA-N
XLogP1.90
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 135955535
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 135857892
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 137294363
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 135956689
N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135900640
2-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-3-carboxamide
CID 136729376
5-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide
CID 135887598
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
CID 135893882
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135926949
N-methyl-6-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-phenylpyridazine-3-carboxamide
CID 137287046

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 135878562) is N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is IWFAJVJYPMGPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-23(9-15-21-14-6-7-27-16(14)17(25)22-15)18(26)13-4-2-12(3-5-13)8-24-11-19-10-20-24/h2-7,10-11H,8-9H2,1H3,(H,21,22,25).
What are the key properties of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 380.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 135878562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).