N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine

C17H25ClN2OS — CID 86782301

IUPACN-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine
SMILESCN(Cc1c(Cl)cccc1N1CCCC1)C1CCS(=O)CC1
InChIInChI=1S/C17H25ClN2OS/c1-19(14-7-11-22(21)12-8-14)13-15-16(18)5-4-6-17(15)20-9-2-3-10-20/h4-6,14H,2-3,7-13H2,1H3
InChIKeySWFBXCYLAVSLKC-UHFFFAOYSA-N
MW340.92 g/mol
LogP3.28
Rot. Bonds4

About N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine

N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine (PubChem CID 86782301) has the molecular formula C17H25ClN2OS and a molecular weight of 340.92 g/mol. Its IUPAC name is N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine
PubChem CID86782301
Molecular FormulaC17H25ClN2OS
Molecular Weight340.92 g/mol
Exact Mass340.14
IUPAC NameN-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine
SMILESCN(Cc1c(Cl)cccc1N1CCCC1)C1CCS(=O)CC1
InChIInChI=1S/C17H25ClN2OS/c1-19(14-7-11-22(21)12-8-14)13-15-16(18)5-4-6-17(15)20-9-2-3-10-20/h4-6,14H,2-3,7-13H2,1H3
InChIKeySWFBXCYLAVSLKC-UHFFFAOYSA-N
XLogP3.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-chloro-6-[4-(dimethylamino)piperidin-1-yl]phenyl]methanol
CID 43586235
N-[[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977416
[2-(azocan-1-yl)-6-chlorophenyl]methanamine
CID 28965332
N-[[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63070135
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]cyclopropanamine
CID 43280283
1-(2-chloro-6-pyrrolidin-1-ylphenyl)propan-2-amine
CID 63787072
O-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]hydroxylamine
CID 117111225
1-[2-chloro-6-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine
CID 63624469
2-[2-chloro-6-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63783611
[2-chloro-6-(4,4-dimethylazepan-1-yl)phenyl]methanamine
CID 65283852
4-[(2-chloro-6-fluorophenyl)methyl-methylamino]cyclohexan-1-one
CID 79119937
1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine
CID 43121145

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine?
The IUPAC name of N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine (CID 86782301) is N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine.
What is the SMILES notation for N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine?
The canonical SMILES for N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine is CN(Cc1c(Cl)cccc1N1CCCC1)C1CCS(=O)CC1.
What is the InChIKey of N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine?
The InChIKey is SWFBXCYLAVSLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2OS/c1-19(14-7-11-22(21)12-8-14)13-15-16(18)5-4-6-17(15)20-9-2-3-10-20/h4-6,14H,2-3,7-13H2,1H3.
What are the key properties of N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine?
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine has a molecular weight of 340.92 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-oxothian-4-amine is sourced from PubChem (CID 86782301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).