N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide

C19H19N5O3S2 — CID 95744968

IUPACN-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESC=CCSc1nnc(NC(=O)CCC(=O)Nc2cnc3cc(OC)ccc3c2)s1
InChIInChI=1S/C19H19N5O3S2/c1-3-8-28-19-24-23-18(29-19)22-17(26)7-6-16(25)21-13-9-12-4-5-14(27-2)10-15(12)20-11-13/h3-5,9-11H,1,6-8H2,2H3,(H,21,25)(H,22,23,26)
InChIKeyQPVQPPAGCPSNQC-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.73
Rot. Bonds9

About N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide

N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 95744968) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID95744968
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC NameN-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESC=CCSc1nnc(NC(=O)CCC(=O)Nc2cnc3cc(OC)ccc3c2)s1
InChIInChI=1S/C19H19N5O3S2/c1-3-8-28-19-24-23-18(29-19)22-17(26)7-6-16(25)21-13-9-12-4-5-14(27-2)10-15(12)20-11-13/h3-5,9-11H,1,6-8H2,2H3,(H,21,25)(H,22,23,26)
InChIKeyQPVQPPAGCPSNQC-UHFFFAOYSA-N
XLogP3.73
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697334
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24524721
4-(4-acetylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8011769
2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791755
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697572
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100719302
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
3-(1,5-dimethylpyrazol-4-yl)-N-(7-methoxyquinolin-3-yl)propanamide
CID 75358407

Frequently Asked Questions

What is the IUPAC name of N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide (CID 95744968) is N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide is C=CCSc1nnc(NC(=O)CCC(=O)Nc2cnc3cc(OC)ccc3c2)s1.
What is the InChIKey of N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is QPVQPPAGCPSNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-3-8-28-19-24-23-18(29-19)22-17(26)7-6-16(25)21-13-9-12-4-5-14(27-2)10-15(12)20-11-13/h3-5,9-11H,1,6-8H2,2H3,(H,21,25)(H,22,23,26).
What are the key properties of N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?
N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 429.53 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 95744968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).