N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide

C13H22N4O3S2 — CID 100763257

IUPACN-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCCN(C)C[C@@H]1CCN(S(=O)(=O)c2cnc(NC(C)=O)s2)C1
InChIInChI=1S/C13H22N4O3S2/c1-4-16(3)8-11-5-6-17(9-11)22(19,20)12-7-14-13(21-12)15-10(2)18/h7,11H,4-6,8-9H2,1-3H3,(H,14,15,18)/t11-/m0/s1
InChIKeySHDRXPITCQIVLL-NSHDSACASA-N
MW346.48 g/mol
LogP1.06
Rot. Bonds6

About N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide

N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 100763257) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
PubChem CID100763257
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC NameN-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCCN(C)C[C@@H]1CCN(S(=O)(=O)c2cnc(NC(C)=O)s2)C1
InChIInChI=1S/C13H22N4O3S2/c1-4-16(3)8-11-5-6-17(9-11)22(19,20)12-7-14-13(21-12)15-10(2)18/h7,11H,4-6,8-9H2,1-3H3,(H,14,15,18)/t11-/m0/s1
InChIKeySHDRXPITCQIVLL-NSHDSACASA-N
XLogP1.06
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-sulfamoyl-1,3-thiazol-2-yl)acetamide
CID 21957442
N-{5-[(4-methyl-1-piperidinyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
CID 27241439
N-{5-[(4-ethyl-1-piperazinyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
CID 27242032
N-{5-[(3-methyl-1-piperidinyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
CID 45596214
N-(5-(piperidin-1-ylsulfonyl)thiazol-2-yl)acetamide
CID 42560670
2-[[1-(2,2,2-Trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide
CID 71971638
2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide
CID 97597960
2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide
CID 97597962
2-(2-Methylpropanamido)-1,3-thiazole-5-sulfonyl fluoride
CID 165862418
2-[(1-Propanoylpyrrolidine-3-carbonyl)amino]-1,3-thiazole-5-sulfonyl fluoride
CID 166407542
N-(5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}-1,3-thiazol-2-yl)acetamide
CID 56870907
N-(5-(N-Methylsulfamoyl)thiazol-2-yl)acetamide
CID 20745868

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide (CID 100763257) is N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide is CCN(C)C[C@@H]1CCN(S(=O)(=O)c2cnc(NC(C)=O)s2)C1.
What is the InChIKey of N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is SHDRXPITCQIVLL-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-4-16(3)8-11-5-6-17(9-11)22(19,20)12-7-14-13(21-12)15-10(2)18/h7,11H,4-6,8-9H2,1-3H3,(H,14,15,18)/t11-/m0/s1.
What are the key properties of N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 346.48 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 100763257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).