(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C13H13Cl2N5OS2 — CID 7797598

IUPAC(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)s1
InChIInChI=1S/C13H13Cl2N5OS2/c1-3-4-16-12-19-20-13(23-12)22-7(2)11(21)18-10-9(15)5-8(14)6-17-10/h3,5-7H,1,4H2,2H3,(H,16,19)(H,17,18,21)/t7-/m0/s1
InChIKeyGHCBDFDDIFRGSG-ZETCQYMHSA-N
MW390.32 g/mol
LogP3.96
Rot. Bonds7

About (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7797598) has the molecular formula C13H13Cl2N5OS2 and a molecular weight of 390.32 g/mol. Its IUPAC name is (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID7797598
Molecular FormulaC13H13Cl2N5OS2
Molecular Weight390.32 g/mol
Exact Mass388.99
IUPAC Name(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)s1
InChIInChI=1S/C13H13Cl2N5OS2/c1-3-4-16-12-19-20-13(23-12)22-7(2)11(21)18-10-9(15)5-8(14)6-17-10/h3,5-7H,1,4H2,2H3,(H,16,19)(H,17,18,21)/t7-/m0/s1
InChIKeyGHCBDFDDIFRGSG-ZETCQYMHSA-N
XLogP3.96
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichloro-2-pyridinyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 78672312
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 60543309
N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55421806
N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236047
N-[(4-chlorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236028
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51321751
(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
(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797762
N-(2,4-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236039
(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797066
N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24584814

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7797598) is (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C=CCNc1nnc(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)s1.
What is the InChIKey of (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is GHCBDFDDIFRGSG-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13Cl2N5OS2/c1-3-4-16-12-19-20-13(23-12)22-7(2)11(21)18-10-9(15)5-8(14)6-17-10/h3,5-7H,1,4H2,2H3,(H,16,19)(H,17,18,21)/t7-/m0/s1.
What are the key properties of (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 390.32 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7797598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).