(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

C22H18F2N6OS2 — CID 40973103

IUPAC(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
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C22H18F2N6OS2/c1-12(20(31)27-21-26-18(11-32-21)14-2-5-16(23)17(24)10-14)33-22-29-28-19(30(22)15-3-4-15)13-6-8-25-9-7-13/h2,5-12,15H,3-4H2,1H3,(H,26,27,31)/t12-/m1/s1
InChIKeyLMOICIMCTJEOBC-GFCCVEGCSA-N
MW484.56 g/mol
LogP5.20
Rot. Bonds7

About (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

(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 (PubChem CID 40973103) has the molecular formula C22H18F2N6OS2 and a molecular weight of 484.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40973103
Molecular FormulaC22H18F2N6OS2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC Name(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
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C22H18F2N6OS2/c1-12(20(31)27-21-26-18(11-32-21)14-2-5-16(23)17(24)10-14)33-22-29-28-19(30(22)15-3-4-15)13-6-8-25-9-7-13/h2,5-12,15H,3-4H2,1H3,(H,26,27,31)/t12-/m1/s1
InChIKeyLMOICIMCTJEOBC-GFCCVEGCSA-N
XLogP5.20
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4258582
(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
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
(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
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722609
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722608
(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
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
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46625131
(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-carbamoyl-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8722724
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8722701

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of (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?
The InChIKey is LMOICIMCTJEOBC-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18F2N6OS2/c1-12(20(31)27-21-26-18(11-32-21)14-2-5-16(23)17(24)10-14)33-22-29-28-19(30(22)15-3-4-15)13-6-8-25-9-7-13/h2,5-12,15H,3-4H2,1H3,(H,26,27,31)/t12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.56 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40973103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).