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

C25H27N3O2S — CID 126487060

IUPACN-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESc1ccc(C(c2cnc(NC3(c4ccc5c(c4)OCO5)CC3)s2)N2CCCCC2)cc1
InChIInChI=1S/C25H27N3O2S/c1-3-7-18(8-4-1)23(28-13-5-2-6-14-28)22-16-26-24(31-22)27-25(11-12-25)19-9-10-20-21(15-19)30-17-29-20/h1,3-4,7-10,15-16,23H,2,5-6,11-14,17H2,(H,26,27)
InChIKeyDAFVITDZVIRRGP-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.55
Rot. Bonds6

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

N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 126487060) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine
PubChem CID126487060
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESc1ccc(C(c2cnc(NC3(c4ccc5c(c4)OCO5)CC3)s2)N2CCCCC2)cc1
InChIInChI=1S/C25H27N3O2S/c1-3-7-18(8-4-1)23(28-13-5-2-6-14-28)22-16-26-24(31-22)27-25(11-12-25)19-9-10-20-21(15-19)30-17-29-20/h1,3-4,7-10,15-16,23H,2,5-6,11-14,17H2,(H,26,27)
InChIKeyDAFVITDZVIRRGP-UHFFFAOYSA-N
XLogP5.55
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine (CID 126487060) is N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine is c1ccc(C(c2cnc(NC3(c4ccc5c(c4)OCO5)CC3)s2)N2CCCCC2)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is DAFVITDZVIRRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-3-7-18(8-4-1)23(28-13-5-2-6-14-28)22-16-26-24(31-22)27-25(11-12-25)19-9-10-20-21(15-19)30-17-29-20/h1,3-4,7-10,15-16,23H,2,5-6,11-14,17H2,(H,26,27).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine?
N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 433.58 g/mol, XLogP of 5.55, 6 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-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 126487060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).