N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine

C19H23N3O2S — CID 163366991

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
SMILESc1cc(CNCc2ccnc(N3CCCSCC3)c2)c2c(c1)OCO2
InChIInChI=1S/C19H23N3O2S/c1-3-16(19-17(4-1)23-14-24-19)13-20-12-15-5-6-21-18(11-15)22-7-2-9-25-10-8-22/h1,3-6,11,20H,2,7-10,12-14H2
InChIKeyPAYGHSMRVKRIAK-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.04
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine (PubChem CID 163366991) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
PubChem CID163366991
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
SMILESc1cc(CNCc2ccnc(N3CCCSCC3)c2)c2c(c1)OCO2
InChIInChI=1S/C19H23N3O2S/c1-3-16(19-17(4-1)23-14-24-19)13-20-12-15-5-6-21-18(11-15)22-7-2-9-25-10-8-22/h1,3-6,11,20H,2,7-10,12-14H2
InChIKeyPAYGHSMRVKRIAK-UHFFFAOYSA-N
XLogP3.04
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine
CID 163366697
N-[[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-2-amine
CID 55059045
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-methoxy-4-pyridinyl)methanamine
CID 60776828
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline
CID 176689517
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine
CID 163366686
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1H-indol-4-ylmethyl)methanamine
CID 119125461
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-methylphenyl)methyl]methanamine
CID 163367035
N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
CID 60980403
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
CID 47052497
2-methyl-N-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]propan-2-amine
CID 62281237
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine
CID 163367052
1-(2-ethylphenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
CID 50830146

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine (CID 163366991) is N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine is c1cc(CNCc2ccnc(N3CCCSCC3)c2)c2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
The InChIKey is PAYGHSMRVKRIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-3-16(19-17(4-1)23-14-24-19)13-20-12-15-5-6-21-18(11-15)22-7-2-9-25-10-8-22/h1,3-6,11,20H,2,7-10,12-14H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine has a molecular weight of 357.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine is sourced from PubChem (CID 163366991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).