N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide

C19H18F2N6O2S — CID 166390213

IUPACN-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NCc1ccc(CNC(=O)c2n[nH]nc2C2CC2)cc1)c1ncc(C(F)F)s1
InChIInChI=1S/C19H18F2N6O2S/c20-16(21)13-9-24-19(30-13)18(29)23-8-11-3-1-10(2-4-11)7-22-17(28)15-14(12-5-6-12)25-27-26-15/h1-4,9,12,16H,5-8H2,(H,22,28)(H,23,29)(H,25,26,27)
InChIKeyUFSJFHUXDNIDQD-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.94
Rot. Bonds8

About N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide

N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide (PubChem CID 166390213) has the molecular formula C19H18F2N6O2S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide
PubChem CID166390213
Molecular FormulaC19H18F2N6O2S
Molecular Weight432.46 g/mol
Exact Mass432.12
IUPAC NameN-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NCc1ccc(CNC(=O)c2n[nH]nc2C2CC2)cc1)c1ncc(C(F)F)s1
InChIInChI=1S/C19H18F2N6O2S/c20-16(21)13-9-24-19(30-13)18(29)23-8-11-3-1-10(2-4-11)7-22-17(28)15-14(12-5-6-12)25-27-26-15/h1-4,9,12,16H,5-8H2,(H,22,28)(H,23,29)(H,25,26,27)
InChIKeyUFSJFHUXDNIDQD-UHFFFAOYSA-N
XLogP2.94
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide (CID 166390213) is N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide is O=C(NCc1ccc(CNC(=O)c2n[nH]nc2C2CC2)cc1)c1ncc(C(F)F)s1.
What is the InChIKey of N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is UFSJFHUXDNIDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O2S/c20-16(21)13-9-24-19(30-13)18(29)23-8-11-3-1-10(2-4-11)7-22-17(28)15-14(12-5-6-12)25-27-26-15/h1-4,9,12,16H,5-8H2,(H,22,28)(H,23,29)(H,25,26,27).
What are the key properties of N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(5-cyclopropyl-2H-triazole-4-carbonyl)amino]methyl]phenyl]methyl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 166390213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).