(2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C22H24N4O2S — CID 51968185

IUPAC(2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](Sc1nnc(C2CC2)n1Cc1ccco1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H24N4O2S/c1-15(21(27)25-11-10-16-5-2-3-6-18(16)13-25)29-22-24-23-20(17-8-9-17)26(22)14-19-7-4-12-28-19/h2-7,12,15,17H,8-11,13-14H2,1H3/t15-/m0/s1
InChIKeyYQUQQVZAQVAJOB-HNNXBMFYSA-N
MW408.53 g/mol
LogP3.86
Rot. Bonds6

About (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

(2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 51968185) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID51968185
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](Sc1nnc(C2CC2)n1Cc1ccco1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H24N4O2S/c1-15(21(27)25-11-10-16-5-2-3-6-18(16)13-25)29-22-24-23-20(17-8-9-17)26(22)14-19-7-4-12-28-19/h2-7,12,15,17H,8-11,13-14H2,1H3/t15-/m0/s1
InChIKeyYQUQQVZAQVAJOB-HNNXBMFYSA-N
XLogP3.86
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 46621354
(2R)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 39967191
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46688801
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46674319
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41143114
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 42974272
1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24576284
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 17489291
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7181859
2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 17440277
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78797532
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 51968185) is (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is C[C@H](Sc1nnc(C2CC2)n1Cc1ccco1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is YQUQQVZAQVAJOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15(21(27)25-11-10-16-5-2-3-6-18(16)13-25)29-22-24-23-20(17-8-9-17)26(22)14-19-7-4-12-28-19/h2-7,12,15,17H,8-11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
(2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 408.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 51968185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).