N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C15H16ClFN4OS2 — CID 60563813

IUPACN-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCC2)s1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H16ClFN4OS2/c1-9(13(22)18-12-5-4-10(17)8-11(12)16)23-15-20-19-14(24-15)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,22)
InChIKeyAFXDAZLQVZNTIL-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.05
Rot. Bonds5

About N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 60563813) has the molecular formula C15H16ClFN4OS2 and a molecular weight of 386.91 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID60563813
Molecular FormulaC15H16ClFN4OS2
Molecular Weight386.91 g/mol
Exact Mass386.04
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCC2)s1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H16ClFN4OS2/c1-9(13(22)18-12-5-4-10(17)8-11(12)16)23-15-20-19-14(24-15)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,22)
InChIKeyAFXDAZLQVZNTIL-UHFFFAOYSA-N
XLogP4.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 60563878
N-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 47365076
N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 55996127
(2S)-N-(2,4-difluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8890306
(2R)-N-(2-chloro-4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2460676
(2R)-N-(2-chlorophenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972242
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888578
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426822
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9141772
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7421035
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 9160683

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 60563813) is N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CC(Sc1nnc(N2CCCC2)s1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is AFXDAZLQVZNTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4OS2/c1-9(13(22)18-12-5-4-10(17)8-11(12)16)23-15-20-19-14(24-15)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,22).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 386.91 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 60563813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).