N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C25H27N3O3S — CID 44573305

IUPACN-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(Cc2ccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)s2)CCN1
InChIInChI=1S/C25H27N3O3S/c1-17-14-28(10-9-26-17)15-21-6-8-24(32-21)19-4-2-3-18(11-19)13-27-25(29)20-5-7-22-23(12-20)31-16-30-22/h2-8,11-12,17,26H,9-10,13-16H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyXGNSQBMWUTXLPY-KRWDZBQOSA-N
MW449.58 g/mol
LogP3.87
Rot. Bonds6

About N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 44573305) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID44573305
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(Cc2ccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)s2)CCN1
InChIInChI=1S/C25H27N3O3S/c1-17-14-28(10-9-26-17)15-21-6-8-24(32-21)19-4-2-3-18(11-19)13-27-25(29)20-5-7-22-23(12-20)31-16-30-22/h2-8,11-12,17,26H,9-10,13-16H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyXGNSQBMWUTXLPY-KRWDZBQOSA-N
XLogP3.87
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 44573305) is N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is C[C@H]1CN(Cc2ccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)s2)CCN1.
What is the InChIKey of N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XGNSQBMWUTXLPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-17-14-28(10-9-26-17)15-21-6-8-24(32-21)19-4-2-3-18(11-19)13-27-25(29)20-5-7-22-23(12-20)31-16-30-22/h2-8,11-12,17,26H,9-10,13-16H2,1H3,(H,27,29)/t17-/m0/s1.
What are the key properties of N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 44573305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).