4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide

C19H18ClN5O2S2 — CID 46639607

IUPAC4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
SMILESCc1cc(C)c(Nc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)s2)c(Cl)c1
InChIInChI=1S/C19H18ClN5O2S2/c1-10-7-11(2)16(14(20)8-10)23-18-24-25-19(29-18)28-9-15(26)22-13-5-3-12(4-6-13)17(21)27/h3-8H,9H2,1-2H3,(H2,21,27)(H,22,26)(H,23,24)
InChIKeyMQNNPBSKLKEHOV-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.38
Rot. Bonds7

About 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 46639607) has the molecular formula C19H18ClN5O2S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID46639607
Molecular FormulaC19H18ClN5O2S2
Molecular Weight447.97 g/mol
Exact Mass447.06
IUPAC Name4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
SMILESCc1cc(C)c(Nc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)s2)c(Cl)c1
InChIInChI=1S/C19H18ClN5O2S2/c1-10-7-11(2)16(14(20)8-10)23-18-24-25-19(29-18)28-9-15(26)22-13-5-3-12(4-6-13)17(21)27/h3-8H,9H2,1-2H3,(H2,21,27)(H,22,26)(H,23,24)
InChIKeyMQNNPBSKLKEHOV-UHFFFAOYSA-N
XLogP4.38
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2584672
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
N-(3-bromophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23856029
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 40832814
N-(4-acetylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2457092
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide (CID 46639607) is 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide is Cc1cc(C)c(Nc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)s2)c(Cl)c1.
What is the InChIKey of 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is MQNNPBSKLKEHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S2/c1-10-7-11(2)16(14(20)8-10)23-18-24-25-19(29-18)28-9-15(26)22-13-5-3-12(4-6-13)17(21)27/h3-8H,9H2,1-2H3,(H2,21,27)(H,22,26)(H,23,24).
What are the key properties of 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 447.97 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 46639607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).