6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide

C14H14F2N4OS — CID 136564827

IUPAC6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide
SMILESCc1nc2c(s1)C(NC(=O)c1cc(C(F)F)ncn1)CCC2
InChIInChI=1S/C14H14F2N4OS/c1-7-19-8-3-2-4-9(12(8)22-7)20-14(21)11-5-10(13(15)16)17-6-18-11/h5-6,9,13H,2-4H2,1H3,(H,20,21)
InChIKeyTUAMUDANCMKPFG-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.99
Rot. Bonds3

About 6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide

6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide (PubChem CID 136564827) has the molecular formula C14H14F2N4OS and a molecular weight of 324.36 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide
PubChem CID136564827
Molecular FormulaC14H14F2N4OS
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide
SMILESCc1nc2c(s1)C(NC(=O)c1cc(C(F)F)ncn1)CCC2
InChIInChI=1S/C14H14F2N4OS/c1-7-19-8-3-2-4-9(12(8)22-7)20-14(21)11-5-10(13(15)16)17-6-18-11/h5-6,9,13H,2-4H2,1H3,(H,20,21)
InChIKeyTUAMUDANCMKPFG-UHFFFAOYSA-N
XLogP2.99
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide (CID 136564827) is 6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide is Cc1nc2c(s1)C(NC(=O)c1cc(C(F)F)ncn1)CCC2.
What is the InChIKey of 6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide?
The InChIKey is TUAMUDANCMKPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4OS/c1-7-19-8-3-2-4-9(12(8)22-7)20-14(21)11-5-10(13(15)16)17-6-18-11/h5-6,9,13H,2-4H2,1H3,(H,20,21).
What are the key properties of 6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide?
6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide has a molecular weight of 324.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 136564827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).