N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide

C27H35N5O4S — CID 3537697

IUPACN-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc(N3CCN(c4cc(C)cc(C)c4)CC3)s2)cc(OCC)c1OCC
InChIInChI=1S/C27H35N5O4S/c1-6-34-22-16-20(17-23(35-7-2)24(22)36-8-3)25(33)28-26-29-30-27(37-26)32-11-9-31(10-12-32)21-14-18(4)13-19(5)15-21/h13-17H,6-12H2,1-5H3,(H,28,29,33)
InChIKeyLKQXQRLLYKQQAP-UHFFFAOYSA-N
MW525.68 g/mol
LogP4.93
Rot. Bonds10

About N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide

N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (PubChem CID 3537697) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
PubChem CID3537697
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC NameN-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc(N3CCN(c4cc(C)cc(C)c4)CC3)s2)cc(OCC)c1OCC
InChIInChI=1S/C27H35N5O4S/c1-6-34-22-16-20(17-23(35-7-2)24(22)36-8-3)25(33)28-26-29-30-27(37-26)32-11-9-31(10-12-32)21-14-18(4)13-19(5)15-21/h13-17H,6-12H2,1-5H3,(H,28,29,33)
InChIKeyLKQXQRLLYKQQAP-UHFFFAOYSA-N
XLogP4.93
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-triethoxy-N-[5-[4-(3-methylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3922099
3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 5029627
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 18561209
3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3749207
3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4062314
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 1409785
3,4,5-triethoxy-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 108750793
3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3821853
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 43976750
N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 3524786
3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5209711
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 40833002

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (CID 3537697) is N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2nnc(N3CCN(c4cc(C)cc(C)c4)CC3)s2)cc(OCC)c1OCC.
What is the InChIKey of N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
The InChIKey is LKQXQRLLYKQQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-6-34-22-16-20(17-23(35-7-2)24(22)36-8-3)25(33)28-26-29-30-27(37-26)32-11-9-31(10-12-32)21-14-18(4)13-19(5)15-21/h13-17H,6-12H2,1-5H3,(H,28,29,33).
What are the key properties of N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?
N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide has a molecular weight of 525.68 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 3537697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).