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

C14H14ClFN4OS2 — CID 55421806

IUPACN-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(SC(C)C(=O)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C14H14ClFN4OS2/c1-3-6-17-13-19-20-14(23-13)22-8(2)12(21)18-9-4-5-11(16)10(15)7-9/h3-5,7-8H,1,6H2,2H3,(H,17,19)(H,18,21)
InChIKeyJJDQVQQPDDDGEA-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.05
Rot. Bonds7

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

N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 55421806) has the molecular formula C14H14ClFN4OS2 and a molecular weight of 372.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID55421806
Molecular FormulaC14H14ClFN4OS2
Molecular Weight372.88 g/mol
Exact Mass372.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(SC(C)C(=O)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C14H14ClFN4OS2/c1-3-6-17-13-19-20-14(23-13)22-8(2)12(21)18-9-4-5-11(16)10(15)7-9/h3-5,7-8H,1,6H2,2H3,(H,17,19)(H,18,21)
InChIKeyJJDQVQQPDDDGEA-UHFFFAOYSA-N
XLogP4.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236047
(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7797821
(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7797819
(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9487495
N-(2,4-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236039
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797598
N-[(4-chlorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236028
(2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797616
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51321751
N-[(4-fluorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236049
(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797066
N-(3-chloro-4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 46622493

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 55421806) is N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C=CCNc1nnc(SC(C)C(=O)Nc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is JJDQVQQPDDDGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4OS2/c1-3-6-17-13-19-20-14(23-13)22-8(2)12(21)18-9-4-5-11(16)10(15)7-9/h3-5,7-8H,1,6H2,2H3,(H,17,19)(H,18,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 372.88 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 55421806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).