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

C21H24N4O5S2 — CID 17154188

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CCNS(=O)(=O)c3ccc(C)cc3)s2)cc1OC
InChIInChI=1S/C21H24N4O5S2/c1-14-4-7-16(8-5-14)32(27,28)22-11-10-19(26)23-21-25-24-20(31-21)13-15-6-9-17(29-2)18(12-15)30-3/h4-9,12,22H,10-11,13H2,1-3H3,(H,23,25,26)
InChIKeyMCMIFJDEISHPHO-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.76
Rot. Bonds10

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

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 17154188) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID17154188
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CCNS(=O)(=O)c3ccc(C)cc3)s2)cc1OC
InChIInChI=1S/C21H24N4O5S2/c1-14-4-7-16(8-5-14)32(27,28)22-11-10-19(26)23-21-25-24-20(31-21)13-15-6-9-17(29-2)18(12-15)30-3/h4-9,12,22H,10-11,13H2,1-3H3,(H,23,25,26)
InChIKeyMCMIFJDEISHPHO-UHFFFAOYSA-N
XLogP2.76
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide (CID 17154188) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide is COc1ccc(Cc2nnc(NC(=O)CCNS(=O)(=O)c3ccc(C)cc3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is MCMIFJDEISHPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-14-4-7-16(8-5-14)32(27,28)22-11-10-19(26)23-21-25-24-20(31-21)13-15-6-9-17(29-2)18(12-15)30-3/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-methylphenyl)sulfonylamino]propanamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 476.58 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 17154188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).