N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C18H17ClN4OS2 — CID 122190476

IUPACN-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(CSc1nnc(-c2ccncc2)s1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H17ClN4OS2/c1-12(16(24)21-10-14-4-2-3-5-15(14)19)11-25-18-23-22-17(26-18)13-6-8-20-9-7-13/h2-9,12H,10-11H2,1H3,(H,21,24)
InChIKeyXUYZLUWSWSMPJZ-UHFFFAOYSA-N
MW404.95 g/mol
LogP4.30
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 122190476) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID122190476
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC NameN-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(CSc1nnc(-c2ccncc2)s1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H17ClN4OS2/c1-12(16(24)21-10-14-4-2-3-5-15(14)19)11-25-18-23-22-17(26-18)13-6-8-20-9-7-13/h2-9,12H,10-11H2,1H3,(H,21,24)
InChIKeyXUYZLUWSWSMPJZ-UHFFFAOYSA-N
XLogP4.30
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 122190476) is N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CC(CSc1nnc(-c2ccncc2)s1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is XUYZLUWSWSMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c1-12(16(24)21-10-14-4-2-3-5-15(14)19)11-25-18-23-22-17(26-18)13-6-8-20-9-7-13/h2-9,12H,10-11H2,1H3,(H,21,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 404.95 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-methyl-3-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 122190476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).