2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

C20H22ClN5OS2 — CID 27062076

IUPAC2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)NCc3ccc(N(C)C)cc3)s2)cc1Cl
InChIInChI=1S/C20H22ClN5OS2/c1-13-4-7-15(10-17(13)21)23-19-24-25-20(29-19)28-12-18(27)22-11-14-5-8-16(9-6-14)26(2)3/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyMDPMSHNULGAUCV-UHFFFAOYSA-N
MW448.02 g/mol
LogP4.72
Rot. Bonds8

About 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide

2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (PubChem CID 27062076) has the molecular formula C20H22ClN5OS2 and a molecular weight of 448.02 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
PubChem CID27062076
Molecular FormulaC20H22ClN5OS2
Molecular Weight448.02 g/mol
Exact Mass447.10
IUPAC Name2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)NCc3ccc(N(C)C)cc3)s2)cc1Cl
InChIInChI=1S/C20H22ClN5OS2/c1-13-4-7-15(10-17(13)21)23-19-24-25-20(29-19)28-12-18(27)22-11-14-5-8-16(9-6-14)26(2)3/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyMDPMSHNULGAUCV-UHFFFAOYSA-N
XLogP4.72
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.02
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 24519462
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2584653
N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4030588
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 27918639
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24572404
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 24519423
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2693491
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 40833169
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41297615
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 8870027

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide (CID 27062076) is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)NCc3ccc(N(C)C)cc3)s2)cc1Cl.
What is the InChIKey of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
The InChIKey is MDPMSHNULGAUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS2/c1-13-4-7-15(10-17(13)21)23-19-24-25-20(29-19)28-12-18(27)22-11-14-5-8-16(9-6-14)26(2)3/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide?
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide has a molecular weight of 448.02 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 27062076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).