[4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C17H24N2OS2 — CID 119539388

IUPAC[4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(C3SCCCS3)cc2)C1
InChIInChI=1S/C17H24N2OS2/c1-18-11-13-7-8-19(12-13)16(20)14-3-5-15(6-4-14)17-21-9-2-10-22-17/h3-6,13,17-18H,2,7-12H2,1H3
InChIKeyAPAZXIFBBJTDHA-UHFFFAOYSA-N
MW336.53 g/mol
LogP3.24
Rot. Bonds4

About [4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

[4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119539388) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is [4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119539388
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name[4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(C3SCCCS3)cc2)C1
InChIInChI=1S/C17H24N2OS2/c1-18-11-13-7-8-19(12-13)16(20)14-3-5-15(6-4-14)17-21-9-2-10-22-17/h3-6,13,17-18H,2,7-12H2,1H3
InChIKeyAPAZXIFBBJTDHA-UHFFFAOYSA-N
XLogP3.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride
CID 119410263
[4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645227
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
[4-(1,3-dithiolan-2-yl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650154
N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 119538355
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 125146017
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119541577
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 119538624

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119539388) is [4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2ccc(C3SCCCS3)cc2)C1.
What is the InChIKey of [4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is APAZXIFBBJTDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-18-11-13-7-8-19(12-13)16(20)14-3-5-15(6-4-14)17-21-9-2-10-22-17/h3-6,13,17-18H,2,7-12H2,1H3.
What are the key properties of [4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 336.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119539388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).