N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C21H21ClN4O3S2 — CID 4587943

IUPACN-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3S2/c22-16-7-9-17(10-8-16)29-13-12-23-19(28)14-30-21-26-25-20(31-21)24-18(27)11-6-15-4-2-1-3-5-15/h1-5,7-10H,6,11-14H2,(H,23,28)(H,24,25,27)
InChIKeyCFWRLRMJRUOUHQ-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.05
Rot. Bonds11

About N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 4587943) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID4587943
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC NameN-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3S2/c22-16-7-9-17(10-8-16)29-13-12-23-19(28)14-30-21-26-25-20(31-21)24-18(27)11-6-15-4-2-1-3-5-15/h1-5,7-10H,6,11-14H2,(H,23,28)(H,24,25,27)
InChIKeyCFWRLRMJRUOUHQ-UHFFFAOYSA-N
XLogP4.05
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833614
N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
CID 124530142
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3968281
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
N-[2-(4-chlorophenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 40749903
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 24520693
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2192003
N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 18561332

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 4587943) is N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is O=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)NCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is CFWRLRMJRUOUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c22-16-7-9-17(10-8-16)29-13-12-23-19(28)14-30-21-26-25-20(31-21)24-18(27)11-6-15-4-2-1-3-5-15/h1-5,7-10H,6,11-14H2,(H,23,28)(H,24,25,27).
What are the key properties of N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 477.01 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 4587943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).