N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide

C18H22N4O4S2 — CID 18561090

IUPACN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)c(OC)c1
InChIInChI=1S/C18H22N4O4S2/c1-25-12-7-8-13(14(9-12)26-2)16(24)20-17-21-22-18(28-17)27-10-15(23)19-11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyOSOWRYXRKAYCPT-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.96
Rot. Bonds8

About N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide

N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (PubChem CID 18561090) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
PubChem CID18561090
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)c(OC)c1
InChIInChI=1S/C18H22N4O4S2/c1-25-12-7-8-13(14(9-12)26-2)16(24)20-17-21-22-18(28-17)27-10-15(23)19-11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyOSOWRYXRKAYCPT-UHFFFAOYSA-N
XLogP2.96
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
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

N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 24762116
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide
CID 869015
2,4-dimethoxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 750651
2,4-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 821625
2,4-Dimethoxy-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-YL}benzamide
CID 1077806
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 8481799
2-Fluoro-N-{5-[(4-methoxy-benzylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-benzamide
CID 24792708
N-[5-({[(4-acetamidophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 24892239
N-{5-[({[(furan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2,4-dimethoxybenzamide
CID 24892370
4-ethoxy-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 24892604
2-methoxy-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892667
2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7096128

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide (CID 18561090) is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)c(OC)c1.
What is the InChIKey of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is OSOWRYXRKAYCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-25-12-7-8-13(14(9-12)26-2)16(24)20-17-21-22-18(28-17)27-10-15(23)19-11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3,(H,19,23)(H,20,21,24).
What are the key properties of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide?
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 422.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 18561090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).