N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide

C11H20N2OS2 — CID 115739496

IUPACN-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)NCC2CSCCS2)CCNC1
InChIInChI=1S/C11H20N2OS2/c1-11(2-3-12-8-11)10(14)13-6-9-7-15-4-5-16-9/h9,12H,2-8H2,1H3,(H,13,14)
InChIKeyKFPQIGFVGGHHJD-UHFFFAOYSA-N
MW260.43 g/mol
LogP0.95
Rot. Bonds3

About N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide

N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 115739496) has the molecular formula C11H20N2OS2 and a molecular weight of 260.43 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID115739496
Molecular FormulaC11H20N2OS2
Molecular Weight260.43 g/mol
Exact Mass260.10
IUPAC NameN-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)NCC2CSCCS2)CCNC1
InChIInChI=1S/C11H20N2OS2/c1-11(2-3-12-8-11)10(14)13-6-9-7-15-4-5-16-9/h9,12H,2-8H2,1H3,(H,13,14)
InChIKeyKFPQIGFVGGHHJD-UHFFFAOYSA-N
XLogP0.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-3-methylpyrrolidine-3-carboxamide
CID 63140909
N-(cyclohexylmethyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119672528
2-[(3-methylpyrrolidine-3-carbonyl)amino]acetic acid
CID 63143746
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylpyrrolidine-3-carboxamide
CID 63138600
3-methyl-N-(thian-4-yl)pyrrolidine-3-carboxamide
CID 115738917
N-(2-cyclohexylethyl)-3-methylpyrrolidine-3-carboxamide
CID 55164951
3-ethyl-N-(thiolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 80584709
3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119726405
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027
N-(2,3-dihydroxy-2-methylpropyl)-3-methylpyrrolidine-3-carboxamide
CID 66185354
3-methyl-N-(3-methylbut-2-enyl)pyrrolidine-3-carboxamide
CID 106186921
N-[2-(dimethylamino)ethyl]-3-methylpyrrolidine-3-carboxamide
CID 63140487

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide (CID 115739496) is N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide is CC1(C(=O)NCC2CSCCS2)CCNC1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is KFPQIGFVGGHHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS2/c1-11(2-3-12-8-11)10(14)13-6-9-7-15-4-5-16-9/h9,12H,2-8H2,1H3,(H,13,14).
What are the key properties of N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide?
N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 260.43 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 115739496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).