N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine

C17H23N5O2S — CID 74774993

IUPACN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
SMILESCn1ccnc1SCCNCC1CNNC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H23N5O2S/c1-22-6-4-19-17(22)25-7-5-18-9-13-10-20-21-16(13)12-2-3-14-15(8-12)24-11-23-14/h2-4,6,8,13,16,18,20-21H,5,7,9-11H2,1H3
InChIKeyDGLSYBMKWXVBOL-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.30
Rot. Bonds7

About N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine

N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine (PubChem CID 74774993) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
PubChem CID74774993
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
SMILESCn1ccnc1SCCNCC1CNNC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H23N5O2S/c1-22-6-4-19-17(22)25-7-5-18-9-13-10-20-21-16(13)12-2-3-14-15(8-12)24-11-23-14/h2-4,6,8,13,16,18,20-21H,5,7,9-11H2,1H3
InChIKeyDGLSYBMKWXVBOL-UHFFFAOYSA-N
XLogP1.30
TPSA72.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 52986589
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
CID 52991223
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 52989636
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 52991221
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride
CID 52986592
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine
CID 78356817
N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
CID 86262337
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39969915
5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide
CID 75118908
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 60697538
N-(1,3-benzodioxol-5-yl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
CID 71800885
5-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 75100563

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine (CID 74774993) is N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine is Cn1ccnc1SCCNCC1CNNC1c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The InChIKey is DGLSYBMKWXVBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-22-6-4-19-17(22)25-7-5-18-9-13-10-20-21-16(13)12-2-3-14-15(8-12)24-11-23-14/h2-4,6,8,13,16,18,20-21H,5,7,9-11H2,1H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine has a molecular weight of 361.47 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine is sourced from PubChem (CID 74774993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).