1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C22H40N6OS — CID 170006097

IUPAC1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC1CN(C(=O)C(C)(C)C)C(C)CN1Cc1nsc(NCC2CCCN2C(C)C)n1
InChIInChI=1S/C22H40N6OS/c1-15(2)27-10-8-9-18(27)11-23-21-24-19(25-30-21)14-26-12-17(4)28(13-16(26)3)20(29)22(5,6)7/h15-18H,8-14H2,1-7H3,(H,23,24,25)
InChIKeyVJUJWFYEAZEWIK-UHFFFAOYSA-N
MW436.67 g/mol
LogP3.29
Rot. Bonds6

About 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 170006097) has the molecular formula C22H40N6OS and a molecular weight of 436.67 g/mol. Its IUPAC name is 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID170006097
Molecular FormulaC22H40N6OS
Molecular Weight436.67 g/mol
Exact Mass436.30
IUPAC Name1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC1CN(C(=O)C(C)(C)C)C(C)CN1Cc1nsc(NCC2CCCN2C(C)C)n1
InChIInChI=1S/C22H40N6OS/c1-15(2)27-10-8-9-18(27)11-23-21-24-19(25-30-21)14-26-12-17(4)28(13-16(26)3)20(29)22(5,6)7/h15-18H,8-14H2,1-7H3,(H,23,24,25)
InChIKeyVJUJWFYEAZEWIK-UHFFFAOYSA-N
XLogP3.29
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.67
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 170006097) is 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC1CN(C(=O)C(C)(C)C)C(C)CN1Cc1nsc(NCC2CCCN2C(C)C)n1.
What is the InChIKey of 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VJUJWFYEAZEWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6OS/c1-15(2)27-10-8-9-18(27)11-23-21-24-19(25-30-21)14-26-12-17(4)28(13-16(26)3)20(29)22(5,6)7/h15-18H,8-14H2,1-7H3,(H,23,24,25).
What are the key properties of 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 436.67 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-4-[[5-[(1-propan-2-ylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170006097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).