2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide

C21H23N5O2S2 — CID 2588989

IUPAC2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C21H23N5O2S2/c1-14-4-8-16(9-5-14)22-18(27)12-26(3)19(28)13-29-21-25-24-20(30-21)23-17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyBJIANHSKIWWABC-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.09
Rot. Bonds8

About 2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide

2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide (PubChem CID 2588989) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
PubChem CID2588989
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C21H23N5O2S2/c1-14-4-8-16(9-5-14)22-18(27)12-26(3)19(28)13-29-21-25-24-20(30-21)23-17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyBJIANHSKIWWABC-UHFFFAOYSA-N
XLogP4.09
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2611415
N-butyl-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9483703
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
N-(4-fluorophenyl)-2-[methyl-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 8911104
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7378324
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
N-[4-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 8873910
N,N-dimethyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 55526170
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide (CID 2588989) is 2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(Nc3ccc(C)cc3)s2)cc1.
What is the InChIKey of 2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
The InChIKey is BJIANHSKIWWABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-14-4-8-16(9-5-14)22-18(27)12-26(3)19(28)13-29-21-25-24-20(30-21)23-17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of 2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide has a molecular weight of 441.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2588989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).