N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide

C21H18N4O2S2 — CID 42176095

IUPACN-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(N(C)c2nnc(-c3ccc(NC(=O)c4cccs4)cc3)s2)cc1
InChIInChI=1S/C21H18N4O2S2/c1-25(16-9-11-17(27-2)12-10-16)21-24-23-20(29-21)14-5-7-15(8-6-14)22-19(26)18-4-3-13-28-18/h3-13H,1-2H3,(H,22,26)
InChIKeyYCJWLHOWQQZZNB-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.30
Rot. Bonds6

About N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide

N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide (PubChem CID 42176095) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide
PubChem CID42176095
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(N(C)c2nnc(-c3ccc(NC(=O)c4cccs4)cc3)s2)cc1
InChIInChI=1S/C21H18N4O2S2/c1-25(16-9-11-17(27-2)12-10-16)21-24-23-20(29-21)14-5-7-15(8-6-14)22-19(26)18-4-3-13-28-18/h3-13H,1-2H3,(H,22,26)
InChIKeyYCJWLHOWQQZZNB-UHFFFAOYSA-N
XLogP5.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide (CID 42176095) is N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide is COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)c4cccs4)cc3)s2)cc1.
What is the InChIKey of N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is YCJWLHOWQQZZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-25(16-9-11-17(27-2)12-10-16)21-24-23-20(29-21)14-5-7-15(8-6-14)22-19(26)18-4-3-13-28-18/h3-13H,1-2H3,(H,22,26).
What are the key properties of N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 422.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42176095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).