(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

C19H19F2N5OS2 — CID 41167475

IUPAC(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
SMILESC[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C19H19F2N5OS2/c1-11(29-19-25-24-16-5-3-2-4-8-26(16)19)17(27)23-18-22-15(10-28-18)12-6-7-13(20)14(21)9-12/h6-7,9-11H,2-5,8H2,1H3,(H,22,23,27)/t11-/m0/s1
InChIKeyQMRRMLSJTHGUCS-NSHDSACASA-N
MW435.53 g/mol
LogP4.53
Rot. Bonds5

About (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

(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 (PubChem CID 41167475) has the molecular formula C19H19F2N5OS2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41167475
Molecular FormulaC19H19F2N5OS2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name(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
SMILESC[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C19H19F2N5OS2/c1-11(29-19-25-24-16-5-3-2-4-8-26(16)19)17(27)23-18-22-15(10-28-18)12-6-7-13(20)14(21)9-12/h6-7,9-11H,2-5,8H2,1H3,(H,22,23,27)/t11-/m0/s1
InChIKeyQMRRMLSJTHGUCS-NSHDSACASA-N
XLogP4.53
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 41000997
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
(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7877190
(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-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46692588
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-(3,5-dichlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876650
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876981
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41119232
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41119231

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of (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?
The InChIKey is QMRRMLSJTHGUCS-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F2N5OS2/c1-11(29-19-25-24-16-5-3-2-4-8-26(16)19)17(27)23-18-22-15(10-28-18)12-6-7-13(20)14(21)9-12/h6-7,9-11H,2-5,8H2,1H3,(H,22,23,27)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41167475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).