(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide

C19H16F2N6OS2 — CID 51445398

IUPAC(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
SMILESCc1cc(C)n2c(S[C@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)nnc2n1
InChIInChI=1S/C19H16F2N6OS2/c1-9-6-10(2)27-17(22-9)25-26-19(27)30-11(3)16(28)24-18-23-15(8-29-18)12-4-5-13(20)14(21)7-12/h4-8,11H,1-3H3,(H,23,24,28)/t11-/m1/s1
InChIKeyGASCPBBMJUKHRV-LLVKDONJSA-N
MW446.51 g/mol
LogP4.26
Rot. Bonds5

About (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide

(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide (PubChem CID 51445398) has the molecular formula C19H16F2N6OS2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
PubChem CID51445398
Molecular FormulaC19H16F2N6OS2
Molecular Weight446.51 g/mol
Exact Mass446.08
IUPAC Name(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
SMILESCc1cc(C)n2c(S[C@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)nnc2n1
InChIInChI=1S/C19H16F2N6OS2/c1-9-6-10(2)27-17(22-9)25-26-19(27)30-11(3)16(28)24-18-23-15(8-29-18)12-4-5-13(20)14(21)7-12/h4-8,11H,1-3H3,(H,23,24,28)/t11-/m1/s1
InChIKeyGASCPBBMJUKHRV-LLVKDONJSA-N
XLogP4.26
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4880185
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 40973103
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 41000997
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41167475
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46692588
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 42985551
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 78762433
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 9204302
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 41174114
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 42104764
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 41081124
(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2587051

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide (CID 51445398) is (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide is Cc1cc(C)n2c(S[C@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)nnc2n1.
What is the InChIKey of (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?
The InChIKey is GASCPBBMJUKHRV-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16F2N6OS2/c1-9-6-10(2)27-17(22-9)25-26-19(27)30-11(3)16(28)24-18-23-15(8-29-18)12-4-5-13(20)14(21)7-12/h4-8,11H,1-3H3,(H,23,24,28)/t11-/m1/s1.
What are the key properties of (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide has a molecular weight of 446.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 51445398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).