1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine

C22H28N4O3S2 — CID 66878749

IUPAC1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
SMILESCCC(N)CC(Nc1nc(Cc2ccc(C)cc2)ns1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H28N4O3S2/c1-4-17(23)14-21(31(27,28)19-11-9-18(29-3)10-12-19)25-22-24-20(26-30-22)13-16-7-5-15(2)6-8-16/h5-12,17,21H,4,13-14,23H2,1-3H3,(H,24,25,26)
InChIKeyNQBAJXVVWDMKCR-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.79
Rot. Bonds10

About 1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine

1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine (PubChem CID 66878749) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
PubChem CID66878749
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Name1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
SMILESCCC(N)CC(Nc1nc(Cc2ccc(C)cc2)ns1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H28N4O3S2/c1-4-17(23)14-21(31(27,28)19-11-9-18(29-3)10-12-19)25-22-24-20(26-30-22)13-16-7-5-15(2)6-8-16/h5-12,17,21H,4,13-14,23H2,1-3H3,(H,24,25,26)
InChIKeyNQBAJXVVWDMKCR-UHFFFAOYSA-N
XLogP3.79
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine (CID 66878749) is 1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine is CCC(N)CC(Nc1nc(Cc2ccc(C)cc2)ns1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The InChIKey is NQBAJXVVWDMKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-4-17(23)14-21(31(27,28)19-11-9-18(29-3)10-12-19)25-22-24-20(26-30-22)13-16-7-5-15(2)6-8-16/h5-12,17,21H,4,13-14,23H2,1-3H3,(H,24,25,26).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine has a molecular weight of 460.63 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine is sourced from PubChem (CID 66878749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).