N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide

C21H24N4O6S2 — CID 17192731

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C21H24N4O6S2/c1-29-15-5-7-16(8-6-15)33(27,28)22-11-10-19(26)23-21-25-24-20(32-21)13-14-4-9-17(30-2)18(12-14)31-3/h4-9,12,22H,10-11,13H2,1-3H3,(H,23,25,26)
InChIKeyKQODFXWRRJHUDA-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.46
Rot. Bonds11

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide (PubChem CID 17192731) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
PubChem CID17192731
Molecular FormulaC21H24N4O6S2
Molecular Weight492.58 g/mol
Exact Mass492.11
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C21H24N4O6S2/c1-29-15-5-7-16(8-6-15)33(27,28)22-11-10-19(26)23-21-25-24-20(32-21)13-14-4-9-17(30-2)18(12-14)31-3/h4-9,12,22H,10-11,13H2,1-3H3,(H,23,25,26)
InChIKeyKQODFXWRRJHUDA-UHFFFAOYSA-N
XLogP2.46
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide (CID 17192731) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide is COc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide?
The InChIKey is KQODFXWRRJHUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S2/c1-29-15-5-7-16(8-6-15)33(27,28)22-11-10-19(26)23-21-25-24-20(32-21)13-14-4-9-17(30-2)18(12-14)31-3/h4-9,12,22H,10-11,13H2,1-3H3,(H,23,25,26).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide has a molecular weight of 492.58 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 17192731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).