N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide

C21H25N5OS — CID 56683647

IUPACN-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide
SMILESCSc1nn(-c2ccccc2)c2cc(NC(=O)CCN3CCNCC3)ccc12
InChIInChI=1S/C21H25N5OS/c1-28-21-18-8-7-16(23-20(27)9-12-25-13-10-22-11-14-25)15-19(18)26(24-21)17-5-3-2-4-6-17/h2-8,15,22H,9-14H2,1H3,(H,23,27)
InChIKeyNSHVDBCPOQJLDG-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.98
Rot. Bonds6

About N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide

N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide (PubChem CID 56683647) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide
PubChem CID56683647
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide
SMILESCSc1nn(-c2ccccc2)c2cc(NC(=O)CCN3CCNCC3)ccc12
InChIInChI=1S/C21H25N5OS/c1-28-21-18-8-7-16(23-20(27)9-12-25-13-10-22-11-14-25)15-19(18)26(24-21)17-5-3-2-4-6-17/h2-8,15,22H,9-14H2,1H3,(H,23,27)
InChIKeyNSHVDBCPOQJLDG-UHFFFAOYSA-N
XLogP2.98
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(methylthio)-1-phenyl-1H-indazol-6-yl)piperidine-4-carboxamide
CID 49800098
3-Methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole
CID 53494134
[4-(3-Methylsulfanyl-1-phenylindazol-6-yl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 56659840
N-(3-methylsulfanyl-1-phenylindazol-6-yl)azetidine-3-carboxamide
CID 56663308
3-Methylsulfanyl-6-(1,2,3,6-tetrahydro-pyridin-4-yl)-1-p-tolyl-1H-indazole
CID 56670164
3-ethyl-1-phenyl-6-(piperazin-1-yl)-1H-indazole
CID 56670165
6-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole
CID 56673627
N-(3-methylsulfanyl-1-phenylindazol-6-yl)pyrrolidine-3-carboxamide
CID 56676999
3-Methylsulfanyl-1-phenyl-6-piperazin-1-ylindazole
CID 56680271
N-(3-methylsulfanyl-1-phenylindazol-6-yl)piperidine-3-carboxamide
CID 56683597
3-Ethyl-6-(3-methylpiperazin-1-yl)-1-phenylindazole
CID 56683649
2-({3,4-Dimethyl-2-phenyl-2H-pyrazolo[3,4-D]pyridazin-7-YL}sulfanyl)-N-[(2-methylphenyl)methyl]acetamide
CID 16023196

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide?
The IUPAC name of N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide (CID 56683647) is N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide.
What is the SMILES notation for N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide?
The canonical SMILES for N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide is CSc1nn(-c2ccccc2)c2cc(NC(=O)CCN3CCNCC3)ccc12.
What is the InChIKey of N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide?
The InChIKey is NSHVDBCPOQJLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-28-21-18-8-7-16(23-20(27)9-12-25-13-10-22-11-14-25)15-19(18)26(24-21)17-5-3-2-4-6-17/h2-8,15,22H,9-14H2,1H3,(H,23,27).
What are the key properties of N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide?
N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide has a molecular weight of 395.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1-phenylindazol-6-yl)-3-piperazin-1-ylpropanamide is sourced from PubChem (CID 56683647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).