2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide

C19H24N4O3S — CID 118911125

IUPAC2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ncc(C(=O)N(C)C)s2)CC1
InChIInChI=1S/C19H24N4O3S/c1-13(14-4-5-15-16(10-14)26-12-25-15)22-6-8-23(9-7-22)19-20-11-17(27-19)18(24)21(2)3/h4-5,10-11,13H,6-9,12H2,1-3H3/t13-/m0/s1
InChIKeyZJQJEPHDQXMENK-ZDUSSCGKSA-N
MW388.49 g/mol
LogP2.46
Rot. Bonds4

About 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide

2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 118911125) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID118911125
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ncc(C(=O)N(C)C)s2)CC1
InChIInChI=1S/C19H24N4O3S/c1-13(14-4-5-15-16(10-14)26-12-25-15)22-6-8-23(9-7-22)19-20-11-17(27-19)18(24)21(2)3/h4-5,10-11,13H,6-9,12H2,1-3H3/t13-/m0/s1
InChIKeyZJQJEPHDQXMENK-ZDUSSCGKSA-N
XLogP2.46
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide (CID 118911125) is 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide is C[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ncc(C(=O)N(C)C)s2)CC1.
What is the InChIKey of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZJQJEPHDQXMENK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-13(14-4-5-15-16(10-14)26-12-25-15)22-6-8-23(9-7-22)19-20-11-17(27-19)18(24)21(2)3/h4-5,10-11,13H,6-9,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118911125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).