3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine

C23H28N6S — CID 67091659

IUPAC3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NCC(N)Cc4ccc(C(C)(C)C)cc4)s3)cc12
InChIInChI=1S/C23H28N6S/c1-14-19-12-16(7-10-20(19)27-26-14)21-28-29-22(30-21)25-13-18(24)11-15-5-8-17(9-6-15)23(2,3)4/h5-10,12,18H,11,13,24H2,1-4H3,(H,25,29)(H,26,27)
InChIKeyCSIZCUOKUNAKJB-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.67
Rot. Bonds6

About 3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine

3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (PubChem CID 67091659) has the molecular formula C23H28N6S and a molecular weight of 420.59 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
PubChem CID67091659
Molecular FormulaC23H28N6S
Molecular Weight420.59 g/mol
Exact Mass420.21
IUPAC Name3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NCC(N)Cc4ccc(C(C)(C)C)cc4)s3)cc12
InChIInChI=1S/C23H28N6S/c1-14-19-12-16(7-10-20(19)27-26-14)21-28-29-22(30-21)25-13-18(24)11-15-5-8-17(9-6-15)23(2,3)4/h5-10,12,18H,11,13,24H2,1-4H3,(H,25,29)(H,26,27)
InChIKeyCSIZCUOKUNAKJB-UHFFFAOYSA-N
XLogP4.67
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The IUPAC name of 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) is 3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is Cc1[nH]nc2ccc(-c3nnc(NCC(N)Cc4ccc(C(C)(C)C)cc4)s3)cc12.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The InChIKey is CSIZCUOKUNAKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6S/c1-14-19-12-16(7-10-20(19)27-26-14)21-28-29-22(30-21)25-13-18(24)11-15-5-8-17(9-6-15)23(2,3)4/h5-10,12,18H,11,13,24H2,1-4H3,(H,25,29)(H,26,27).
What are the key properties of 3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine has a molecular weight of 420.59 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 67091659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).