N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide

C22H20N4O3S2 — CID 5068398

IUPACN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide
SMILESCc1cccc(-c2nnc(NC(=O)CCNS(=O)(=O)c3cccc4ccccc34)s2)c1
InChIInChI=1S/C22H20N4O3S2/c1-15-6-4-9-17(14-15)21-25-26-22(30-21)24-20(27)12-13-23-31(28,29)19-11-5-8-16-7-2-3-10-18(16)19/h2-11,14,23H,12-13H2,1H3,(H,24,26,27)
InChIKeyBEIWHDHOZQKFGS-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.97
Rot. Bonds7

About N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide

N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide (PubChem CID 5068398) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide
PubChem CID5068398
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC NameN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide
SMILESCc1cccc(-c2nnc(NC(=O)CCNS(=O)(=O)c3cccc4ccccc34)s2)c1
InChIInChI=1S/C22H20N4O3S2/c1-15-6-4-9-17(14-15)21-25-26-22(30-21)24-20(27)12-13-23-31(28,29)19-11-5-8-16-7-2-3-10-18(16)19/h2-11,14,23H,12-13H2,1H3,(H,24,26,27)
InChIKeyBEIWHDHOZQKFGS-UHFFFAOYSA-N
XLogP3.97
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide?
The IUPAC name of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide (CID 5068398) is N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide.
What is the SMILES notation for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide?
The canonical SMILES for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide is Cc1cccc(-c2nnc(NC(=O)CCNS(=O)(=O)c3cccc4ccccc34)s2)c1.
What is the InChIKey of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide?
The InChIKey is BEIWHDHOZQKFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-15-6-4-9-17(14-15)21-25-26-22(30-21)24-20(27)12-13-23-31(28,29)19-11-5-8-16-7-2-3-10-18(16)19/h2-11,14,23H,12-13H2,1H3,(H,24,26,27).
What are the key properties of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide?
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide has a molecular weight of 452.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(naphthalen-1-ylsulfonylamino)propanamide is sourced from PubChem (CID 5068398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).