2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide

C20H17ClN6O2S2 — CID 24522184

IUPAC2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
SMILESCc1ccc(Nc2nnc(SCc3nc4ccccc4c(=O)n3CC(N)=O)s2)cc1Cl
InChIInChI=1S/C20H17ClN6O2S2/c1-11-6-7-12(8-14(11)21)23-19-25-26-20(31-19)30-10-17-24-15-5-3-2-4-13(15)18(29)27(17)9-16(22)28/h2-8H,9-10H2,1H3,(H2,22,28)(H,23,25)
InChIKeyVYAFNUFURSPMCV-UHFFFAOYSA-N
MW472.98 g/mol
LogP3.73
Rot. Bonds7

About 2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide

2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide (PubChem CID 24522184) has the molecular formula C20H17ClN6O2S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID24522184
Molecular FormulaC20H17ClN6O2S2
Molecular Weight472.98 g/mol
Exact Mass472.05
IUPAC Name2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
SMILESCc1ccc(Nc2nnc(SCc3nc4ccccc4c(=O)n3CC(N)=O)s2)cc1Cl
InChIInChI=1S/C20H17ClN6O2S2/c1-11-6-7-12(8-14(11)21)23-19-25-26-20(31-19)30-10-17-24-15-5-3-2-4-13(15)18(29)27(17)9-16(22)28/h2-8H,9-10H2,1H3,(H2,22,28)(H,23,25)
InChIKeyVYAFNUFURSPMCV-UHFFFAOYSA-N
XLogP3.73
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24523688
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 36791909
6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55476850
2-[2-[[[(1R)-2-methyl-1-phenylpropyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 9132793
(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41137951
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 27062076
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 16571611
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 24519462
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 24519423
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 40833169

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of 2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide (CID 24522184) is 2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for 2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for 2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide is Cc1ccc(Nc2nnc(SCc3nc4ccccc4c(=O)n3CC(N)=O)s2)cc1Cl.
What is the InChIKey of 2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is VYAFNUFURSPMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S2/c1-11-6-7-12(8-14(11)21)23-19-25-26-20(31-19)30-10-17-24-15-5-3-2-4-13(15)18(29)27(17)9-16(22)28/h2-8H,9-10H2,1H3,(H2,22,28)(H,23,25).
What are the key properties of 2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 472.98 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 24522184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).