4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide

C14H15N5O2S2 — CID 7798307

IUPAC4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCNc1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)s1
InChIInChI=1S/C14H15N5O2S2/c1-2-7-16-13-18-19-14(23-13)22-8-11(20)17-10-5-3-9(4-6-10)12(15)21/h2-6H,1,7-8H2,(H2,15,21)(H,16,18)(H,17,20)
InChIKeyWNLRPRZBROYRHQ-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.97
Rot. Bonds8

About 4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 7798307) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID7798307
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC Name4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCNc1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)s1
InChIInChI=1S/C14H15N5O2S2/c1-2-7-16-13-18-19-14(23-13)22-8-11(20)17-10-5-3-9(4-6-10)12(15)21/h2-6H,1,7-8H2,(H2,15,21)(H,16,18)(H,17,20)
InChIKeyWNLRPRZBROYRHQ-UHFFFAOYSA-N
XLogP1.97
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
N-[4-(cyanomethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8956965
dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 16517781
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517859
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517876
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2584672
N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517878
N-naphthalen-1-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42014805
N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293
4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 16517802
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46641902
4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 46639607

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide (CID 7798307) is 4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide is C=CCNc1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)s1.
What is the InChIKey of 4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is WNLRPRZBROYRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c1-2-7-16-13-18-19-14(23-13)22-8-11(20)17-10-5-3-9(4-6-10)12(15)21/h2-6H,1,7-8H2,(H2,15,21)(H,16,18)(H,17,20).
What are the key properties of 4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 349.44 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 7798307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).