5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C19H18F3N5OS — CID 46576767

IUPAC5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc3c(s2)CC(C)CC3)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H18F3N5OS/c1-10-3-5-14-15(7-10)29-18(25-14)26-17(28)13-9-24-27(11(13)2)16-6-4-12(8-23-16)19(20,21)22/h4,6,8-10H,3,5,7H2,1-2H3,(H,25,26,28)
InChIKeyXPLMUQBEPHFUAE-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.43
Rot. Bonds3

About 5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 46576767) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID46576767
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc3c(s2)CC(C)CC3)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H18F3N5OS/c1-10-3-5-14-15(7-10)29-18(25-14)26-17(28)13-9-24-27(11(13)2)16-6-4-12(8-23-16)19(20,21)22/h4,6,8-10H,3,5,7H2,1-2H3,(H,25,26,28)
InChIKeyXPLMUQBEPHFUAE-UHFFFAOYSA-N
XLogP4.43
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 46576767) is 5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2nc3c(s2)CC(C)CC3)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is XPLMUQBEPHFUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c1-10-3-5-14-15(7-10)29-18(25-14)26-17(28)13-9-24-27(11(13)2)16-6-4-12(8-23-16)19(20,21)22/h4,6,8-10H,3,5,7H2,1-2H3,(H,25,26,28).
What are the key properties of 5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 46576767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).