N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide

C20H25N5O3S2 — CID 655694

IUPACN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)C3CCC3)s2)CC1
InChIInChI=1S/C20H25N5O3S2/c1-28-16-8-3-2-7-15(16)24-9-11-25(12-10-24)17(26)13-29-20-23-22-19(30-20)21-18(27)14-5-4-6-14/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,21,22,27)
InChIKeyYSSLQQSDLXZFEZ-UHFFFAOYSA-N
MW447.59 g/mol
LogP2.73
Rot. Bonds7

About N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide

N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (PubChem CID 655694) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
PubChem CID655694
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC NameN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)C3CCC3)s2)CC1
InChIInChI=1S/C20H25N5O3S2/c1-28-16-8-3-2-7-15(16)24-9-11-25(12-10-24)17(26)13-29-20-23-22-19(30-20)21-18(27)14-5-4-6-14/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,21,22,27)
InChIKeyYSSLQQSDLXZFEZ-UHFFFAOYSA-N
XLogP2.73
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(2-Methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 1965168
Cyclopropanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 647958
2-Ethyl-N-(5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-butyramide
CID 652121
Pyrrolidine-1,2-dicarboxylic acid 2-[(5-isopropyl-[1,3,4]thiadiazol-2-yl)-amide] 1-[(2-methoxy-phenyl)-amide]
CID 652135
2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2090625
7-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2100312
4-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2611413
1-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]-2-pyrrolidinone
CID 2611539
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2981382
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474
N-(5-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)pentanamide
CID 3336954
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-acetamide
CID 6603474

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (CID 655694) is N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)C3CCC3)s2)CC1.
What is the InChIKey of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The InChIKey is YSSLQQSDLXZFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-28-16-8-3-2-7-15(16)24-9-11-25(12-10-24)17(26)13-29-20-23-22-19(30-20)21-18(27)14-5-4-6-14/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,21,22,27).
What are the key properties of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 447.59 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 655694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).