N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine

C23H31N3O2S — CID 126487073

IUPACN-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)C(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)N1CCCCC1
InChIInChI=1S/C23H31N3O2S/c1-22(2,3)20(26-11-5-4-6-12-26)19-14-24-21(29-19)25-23(9-10-23)16-7-8-17-18(13-16)28-15-27-17/h7-8,13-14,20H,4-6,9-12,15H2,1-3H3,(H,24,25)
InChIKeyQGTCOPSKKFJSKE-UHFFFAOYSA-N
MW413.59 g/mol
LogP5.55
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine

N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine (PubChem CID 126487073) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine
PubChem CID126487073
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)C(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)N1CCCCC1
InChIInChI=1S/C23H31N3O2S/c1-22(2,3)20(26-11-5-4-6-12-26)19-14-24-21(29-19)25-23(9-10-23)16-7-8-17-18(13-16)28-15-27-17/h7-8,13-14,20H,4-6,9-12,15H2,1-3H3,(H,24,25)
InChIKeyQGTCOPSKKFJSKE-UHFFFAOYSA-N
XLogP5.55
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine (CID 126487073) is N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine is CC(C)(C)C(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)N1CCCCC1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine?
The InChIKey is QGTCOPSKKFJSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-22(2,3)20(26-11-5-4-6-12-26)19-14-24-21(29-19)25-23(9-10-23)16-7-8-17-18(13-16)28-15-27-17/h7-8,13-14,20H,4-6,9-12,15H2,1-3H3,(H,24,25).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine?
N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine has a molecular weight of 413.59 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 126487073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).