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

C15H15N5OS2 — CID 7797616

IUPAC(2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)s1
InChIInChI=1S/C15H15N5OS2/c1-3-7-17-14-19-20-15(23-14)22-10(2)13(21)18-12-6-4-5-11(8-12)9-16/h3-6,8,10H,1,7H2,2H3,(H,17,19)(H,18,21)/t10-/m0/s1
InChIKeyMRLKWYHXITWBAC-JTQLQIEISA-N
MW345.45 g/mol
LogP3.13
Rot. Bonds7

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

(2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7797616) has the molecular formula C15H15N5OS2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID7797616
Molecular FormulaC15H15N5OS2
Molecular Weight345.45 g/mol
Exact Mass345.07
IUPAC Name(2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)s1
InChIInChI=1S/C15H15N5OS2/c1-3-7-17-14-19-20-15(23-14)22-10(2)13(21)18-12-6-4-5-11(8-12)9-16/h3-6,8,10H,1,7H2,2H3,(H,17,19)(H,18,21)/t10-/m0/s1
InChIKeyMRLKWYHXITWBAC-JTQLQIEISA-N
XLogP3.13
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.13
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

(2S)-N-(3-cyanophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7485182
N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55421806
(2R)-N-(3-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7857471
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-[4-(trifluoromethoxy)phenyl]propanamide
CID 9487495
(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797066
N-(2,4-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236039
(2R)-N-(2-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797669
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51321751
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797841
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7797616) is (2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C=CCNc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)s1.
What is the InChIKey of (2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is MRLKWYHXITWBAC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N5OS2/c1-3-7-17-14-19-20-15(23-14)22-10(2)13(21)18-12-6-4-5-11(8-12)9-16/h3-6,8,10H,1,7H2,2H3,(H,17,19)(H,18,21)/t10-/m0/s1.
What are the key properties of (2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 345.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyanophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7797616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).