1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine

C23H22N6S — CID 68704160

IUPAC1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NCC(N)Cc4cccc5ccccc45)s3)cc12
InChIInChI=1S/C23H22N6S/c1-14-20-12-17(9-10-21(20)27-26-14)22-28-29-23(30-22)25-13-18(24)11-16-7-4-6-15-5-2-3-8-19(15)16/h2-10,12,18H,11,13,24H2,1H3,(H,25,29)(H,26,27)
InChIKeyASPFDDSEFLNOSX-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.52
Rot. Bonds6

About 1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine

1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine (PubChem CID 68704160) has the molecular formula C23H22N6S and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine
PubChem CID68704160
Molecular FormulaC23H22N6S
Molecular Weight414.54 g/mol
Exact Mass414.16
IUPAC Name1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NCC(N)Cc4cccc5ccccc45)s3)cc12
InChIInChI=1S/C23H22N6S/c1-14-20-12-17(9-10-21(20)27-26-14)22-28-29-23(30-22)25-13-18(24)11-16-7-4-6-15-5-2-3-8-19(15)16/h2-10,12,18H,11,13,24H2,1H3,(H,25,29)(H,26,27)
InChIKeyASPFDDSEFLNOSX-UHFFFAOYSA-N
XLogP4.52
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-fluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091846
(2R)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylphenyl)propane-1,2-diamine
CID 67091493
(2R)-3-(3-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091527
3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091659
3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091603
(2S)-3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 59694455
(2R)-3-(2,4-dichlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091222
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine
CID 59694482
(2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine
CID 67091967
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11524833
(2R)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67091771
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;hydrochloride
CID 171932288

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine?
The IUPAC name of 1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine (CID 68704160) is 1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine?
The canonical SMILES for 1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine is Cc1[nH]nc2ccc(-c3nnc(NCC(N)Cc4cccc5ccccc45)s3)cc12.
What is the InChIKey of 1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine?
The InChIKey is ASPFDDSEFLNOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6S/c1-14-20-12-17(9-10-21(20)27-26-14)22-28-29-23(30-22)25-13-18(24)11-16-7-4-6-15-5-2-3-8-19(15)16/h2-10,12,18H,11,13,24H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine?
1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine has a molecular weight of 414.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine is sourced from PubChem (CID 68704160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).