N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide

C13H21N3O3S2 — CID 91910985

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1cccs1
InChIInChI=1S/C13H21N3O3S2/c1-15(2)7-10-8-16(21(3,18)19)9-11(10)14-13(17)12-5-4-6-20-12/h4-6,10-11H,7-9H2,1-3H3,(H,14,17)/t10-,11-/m1/s1
InChIKeyFPVHAHOVUIJKEY-GHMZBOCLSA-N
MW331.46 g/mol
LogP0.30
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 91910985) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID91910985
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1cccs1
InChIInChI=1S/C13H21N3O3S2/c1-15(2)7-10-8-16(21(3,18)19)9-11(10)14-13(17)12-5-4-6-20-12/h4-6,10-11H,7-9H2,1-3H3,(H,14,17)/t10-,11-/m1/s1
InChIKeyFPVHAHOVUIJKEY-GHMZBOCLSA-N
XLogP0.30
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 11258581
N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 1245731
N-(1,1-dioxidotetrahydrothiophen-3-yl)thiophene-2-carboxamide
CID 2891912
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(thiophen-2-ylformamido)butanamide
CID 25093406
N2-cyclopropylmethyl-4-(isopropylsulfonyl)-5-(methylthio)thiophene-2-carboxamide
CID 2820416
N-(1-Methyl-2-(1-piperidinyl)ethyl)-2-thiophenecarboxamide
CID 2971109
5-methyl-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiophene-2-carboxamide
CID 3573521
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylthiophene-2-carboxamide
CID 4964210
N-(1,1-dioxothiolan-3-yl)-N-ethylthiophene-2-carboxamide
CID 18573629
(4-Ethylsulfonylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 770531
N-{4-[(2-thienylcarbonyl)amino]butyl}-2-thiophenecarboxamide
CID 1752547
5-Methyl-thiophene-2-carboxylic acid cyclopentylcarbamoylmethyl-thiophen-2-ylmethyl-amide
CID 649773

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide (CID 91910985) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1cccs1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is FPVHAHOVUIJKEY-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-15(2)7-10-8-16(21(3,18)19)9-11(10)14-13(17)12-5-4-6-20-12/h4-6,10-11H,7-9H2,1-3H3,(H,14,17)/t10-,11-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91910985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).