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

C12H20N4O3S2 — CID 91911095

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1cscn1
InChIInChI=1S/C12H20N4O3S2/c1-15(2)4-9-5-16(21(3,18)19)6-10(9)14-12(17)11-7-20-8-13-11/h7-10H,4-6H2,1-3H3,(H,14,17)/t9-,10-/m1/s1
InChIKeyVENZITRIHHWBCV-NXEZZACHSA-N
MW332.45 g/mol
LogP-0.31
Rot. Bonds5

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 91911095) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID91911095
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1cscn1
InChIInChI=1S/C12H20N4O3S2/c1-15(2)4-9-5-16(21(3,18)19)6-10(9)14-12(17)11-7-20-8-13-11/h7-10H,4-6H2,1-3H3,(H,14,17)/t9-,10-/m1/s1
InChIKeyVENZITRIHHWBCV-NXEZZACHSA-N
XLogP-0.31
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (CID 91911095) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1cscn1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is VENZITRIHHWBCV-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-15(2)4-9-5-16(21(3,18)19)6-10(9)14-12(17)11-7-20-8-13-11/h7-10H,4-6H2,1-3H3,(H,14,17)/t9-,10-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 332.45 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91911095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).