N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

C22H21N5O3S3 — CID 17308314

IUPACN-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESCc1ccc(NC(=O)CCSc2nnc(NC(=O)CCn3c(=O)sc4ccccc43)s2)cc1
InChIInChI=1S/C22H21N5O3S3/c1-14-6-8-15(9-7-14)23-19(29)11-13-31-21-26-25-20(33-21)24-18(28)10-12-27-16-4-2-3-5-17(16)32-22(27)30/h2-9H,10-13H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyGCOFLHMOJAAZED-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.37
Rot. Bonds9

About N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (PubChem CID 17308314) has the molecular formula C22H21N5O3S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
PubChem CID17308314
Molecular FormulaC22H21N5O3S3
Molecular Weight499.64 g/mol
Exact Mass499.08
IUPAC NameN-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESCc1ccc(NC(=O)CCSc2nnc(NC(=O)CCn3c(=O)sc4ccccc43)s2)cc1
InChIInChI=1S/C22H21N5O3S3/c1-14-6-8-15(9-7-14)23-19(29)11-13-31-21-26-25-20(33-21)24-18(28)10-12-27-16-4-2-3-5-17(16)32-22(27)30/h2-9H,10-13H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyGCOFLHMOJAAZED-UHFFFAOYSA-N
XLogP4.37
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 3647299
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 7694168
N-(4-methylphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17308347
N-(4-methoxyphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767797
N-(3,4-dimethylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767815
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138
3-(2-oxo-1,3-benzothiazol-3-yl)-N-(4-phenoxyphenyl)propanamide
CID 7455295
N-(3,4-difluorophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767803
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55482768
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 5061988
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 714643

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The IUPAC name of N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (CID 17308314) is N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.
What is the SMILES notation for N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The canonical SMILES for N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is Cc1ccc(NC(=O)CCSc2nnc(NC(=O)CCn3c(=O)sc4ccccc43)s2)cc1.
What is the InChIKey of N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The InChIKey is GCOFLHMOJAAZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S3/c1-14-6-8-15(9-7-14)23-19(29)11-13-31-21-26-25-20(33-21)24-18(28)10-12-27-16-4-2-3-5-17(16)32-22(27)30/h2-9H,10-13H2,1H3,(H,23,29)(H,24,25,28).
What are the key properties of N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide has a molecular weight of 499.64 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-methylanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is sourced from PubChem (CID 17308314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).