N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

C19H26N4O4S2 — CID 16807529

IUPACN-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(NC(=O)CC(C)C)s2)cc1OC
InChIInChI=1S/C19H26N4O4S2/c1-12(2)9-16(24)21-18-22-23-19(29-18)28-11-17(25)20-8-7-13-5-6-14(26-3)15(10-13)27-4/h5-6,10,12H,7-9,11H2,1-4H3,(H,20,25)(H,21,22,24)
InChIKeyMSNJOJKLOMSUCY-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.99
Rot. Bonds11

About N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 16807529) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID16807529
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC NameN-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(NC(=O)CC(C)C)s2)cc1OC
InChIInChI=1S/C19H26N4O4S2/c1-12(2)9-16(24)21-18-22-23-19(29-18)28-11-17(25)20-8-7-13-5-6-14(26-3)15(10-13)27-4/h5-6,10,12H,7-9,11H2,1-4H3,(H,20,25)(H,21,22,24)
InChIKeyMSNJOJKLOMSUCY-UHFFFAOYSA-N
XLogP2.99
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 16807529) is N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is COc1ccc(CCNC(=O)CSc2nnc(NC(=O)CC(C)C)s2)cc1OC.
What is the InChIKey of N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is MSNJOJKLOMSUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-12(2)9-16(24)21-18-22-23-19(29-18)28-11-17(25)20-8-7-13-5-6-14(26-3)15(10-13)27-4/h5-6,10,12H,7-9,11H2,1-4H3,(H,20,25)(H,21,22,24).
What are the key properties of N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 438.58 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 16807529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).