N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H20ClN5O4S3 — CID 16517907

IUPACN-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C17H20ClN5O4S3/c1-2-5-19-16-21-22-17(29-16)28-11-15(24)20-12-3-4-13(18)14(10-12)30(25,26)23-6-8-27-9-7-23/h2-4,10H,1,5-9,11H2,(H,19,21)(H,20,24)
InChIKeyKEHAYAGWEJDWKU-UHFFFAOYSA-N
MW490.03 g/mol
LogP2.54
Rot. Bonds9

About N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16517907) has the molecular formula C17H20ClN5O4S3 and a molecular weight of 490.03 g/mol. Its IUPAC name is N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID16517907
Molecular FormulaC17H20ClN5O4S3
Molecular Weight490.03 g/mol
Exact Mass489.04
IUPAC NameN-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C17H20ClN5O4S3/c1-2-5-19-16-21-22-17(29-16)28-11-15(24)20-12-3-4-13(18)14(10-12)30(25,26)23-6-8-27-9-7-23/h2-4,10H,1,5-9,11H2,(H,19,21)(H,20,24)
InChIKeyKEHAYAGWEJDWKU-UHFFFAOYSA-N
XLogP2.54
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517878
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517876
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 27788677
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41242768
5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7798243
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 42899066
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(3,4-dichlorophenyl)acetamide
CID 4597385
N-[4-(cyanomethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8956965
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3948996
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4835487

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16517907) is N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)s1.
What is the InChIKey of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KEHAYAGWEJDWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O4S3/c1-2-5-19-16-21-22-17(29-16)28-11-15(24)20-12-3-4-13(18)14(10-12)30(25,26)23-6-8-27-9-7-23/h2-4,10H,1,5-9,11H2,(H,19,21)(H,20,24).
What are the key properties of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 490.03 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16517907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).