N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine

C22H27N5O2S — CID 45167327

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(CC2CCCN(C)C2)n1
InChIInChI=1S/C22H27N5O2S/c1-15-21(18-8-10-27(25-18)13-16-5-4-9-26(2)12-16)30-22(24-15)23-11-17-6-3-7-19-20(17)29-14-28-19/h3,6-8,10,16H,4-5,9,11-14H2,1-2H3,(H,23,24)
InChIKeyHVBXGEWLOVAXRL-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.00
Rot. Bonds6

About N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine

N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 45167327) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
PubChem CID45167327
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(CC2CCCN(C)C2)n1
InChIInChI=1S/C22H27N5O2S/c1-15-21(18-8-10-27(25-18)13-16-5-4-9-26(2)12-16)30-22(24-15)23-11-17-6-3-7-19-20(17)29-14-28-19/h3,6-8,10,16H,4-5,9,11-14H2,1-2H3,(H,23,24)
InChIKeyHVBXGEWLOVAXRL-UHFFFAOYSA-N
XLogP4.00
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine (CID 45167327) is N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine is Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(CC2CCCN(C)C2)n1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is HVBXGEWLOVAXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-21(18-8-10-27(25-18)13-16-5-4-9-26(2)12-16)30-22(24-15)23-11-17-6-3-7-19-20(17)29-14-28-19/h3,6-8,10,16H,4-5,9,11-14H2,1-2H3,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine?
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 425.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 45167327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).