2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide

C19H22N6OS2 — CID 42286140

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
SMILESCc1cccc(-n2ncc3c2CCC[C@H]3NC(=O)CSc2nnc(N)s2)c1C
InChIInChI=1S/C19H22N6OS2/c1-11-5-3-7-15(12(11)2)25-16-8-4-6-14(13(16)9-21-25)22-17(26)10-27-19-24-23-18(20)28-19/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H2,20,23)(H,22,26)/t14-/m1/s1
InChIKeyVXMODGPCRIMVHB-CQSZACIVSA-N
MW414.56 g/mol
LogP3.21
Rot. Bonds5

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide (PubChem CID 42286140) has the molecular formula C19H22N6OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
PubChem CID42286140
Molecular FormulaC19H22N6OS2
Molecular Weight414.56 g/mol
Exact Mass414.13
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
SMILESCc1cccc(-n2ncc3c2CCC[C@H]3NC(=O)CSc2nnc(N)s2)c1C
InChIInChI=1S/C19H22N6OS2/c1-11-5-3-7-15(12(11)2)25-16-8-4-6-14(13(16)9-21-25)22-17(26)10-27-19-24-23-18(20)28-19/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H2,20,23)(H,22,26)/t14-/m1/s1
InChIKeyVXMODGPCRIMVHB-CQSZACIVSA-N
XLogP3.21
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide
CID 97135012
1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-propylurea
CID 72867683
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 24817171
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(oxazinan-2-yl)propanamide
CID 24817020
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethylfuran-2-carboxamide
CID 24791124
N-cyclobutyl-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 45202811
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxamide
CID 72915221
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 45230661
2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide
CID 42292655
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-1-sulfonamide
CID 72863166
N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide
CID 42355689
4-[[[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-2,6-dimethoxyphenol
CID 45180985

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide (CID 42286140) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide is Cc1cccc(-n2ncc3c2CCC[C@H]3NC(=O)CSc2nnc(N)s2)c1C.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide?
The InChIKey is VXMODGPCRIMVHB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N6OS2/c1-11-5-3-7-15(12(11)2)25-16-8-4-6-14(13(16)9-21-25)22-17(26)10-27-19-24-23-18(20)28-19/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H2,20,23)(H,22,26)/t14-/m1/s1.
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide has a molecular weight of 414.56 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide is sourced from PubChem (CID 42286140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).