N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

C21H23N5O3S — CID 68778676

IUPACN-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1OC
InChIInChI=1S/C21H23N5O3S/c1-28-17-9-8-16(14-18(17)29-2)22-20(27)25-10-12-26(13-11-25)21-23-19(24-30-21)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,22,27)
InChIKeyVHPGCSYSGHDMMX-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.58
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide (PubChem CID 68778676) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
PubChem CID68778676
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1OC
InChIInChI=1S/C21H23N5O3S/c1-28-17-9-8-16(14-18(17)29-2)22-20(27)25-10-12-26(13-11-25)21-23-19(24-30-21)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,22,27)
InChIKeyVHPGCSYSGHDMMX-UHFFFAOYSA-N
XLogP3.58
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide (CID 68778676) is N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The InChIKey is VHPGCSYSGHDMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-28-17-9-8-16(14-18(17)29-2)22-20(27)25-10-12-26(13-11-25)21-23-19(24-30-21)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,22,27).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 68778676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).