(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide

C20H23N3OS2 — CID 124814028

IUPAC(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide
SMILESC[C@H](C(=O)N(C)Cc1nc2ccccc2s1)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C20H23N3OS2/c1-14(23-10-5-7-17(23)15-9-11-25-13-15)20(24)22(2)12-19-21-16-6-3-4-8-18(16)26-19/h3-4,6,8-9,11,13-14,17H,5,7,10,12H2,1-2H3/t14-,17+/m1/s1
InChIKeyDOHSKNGACPBCAY-PBHICJAKSA-N
MW385.56 g/mol
LogP4.54
Rot. Bonds5

About (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide

(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide (PubChem CID 124814028) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide
PubChem CID124814028
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC Name(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide
SMILESC[C@H](C(=O)N(C)Cc1nc2ccccc2s1)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C20H23N3OS2/c1-14(23-10-5-7-17(23)15-9-11-25-13-15)20(24)22(2)12-19-21-16-6-3-4-8-18(16)26-19/h3-4,6,8-9,11,13-14,17H,5,7,10,12H2,1-2H3/t14-,17+/m1/s1
InChIKeyDOHSKNGACPBCAY-PBHICJAKSA-N
XLogP4.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 78819036
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide
CID 120773039
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 9394280
methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772958
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 78819029
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 103813341
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzyl-N-methylpropanamide
CID 9356997

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide (CID 124814028) is (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide is C[C@H](C(=O)N(C)Cc1nc2ccccc2s1)N1CCC[C@H]1c1ccsc1.
What is the InChIKey of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide?
The InChIKey is DOHSKNGACPBCAY-PBHICJAKSA-N. The full InChI is InChI=1S/C20H23N3OS2/c1-14(23-10-5-7-17(23)15-9-11-25-13-15)20(24)22(2)12-19-21-16-6-3-4-8-18(16)26-19/h3-4,6,8-9,11,13-14,17H,5,7,10,12H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide?
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide has a molecular weight of 385.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide is sourced from PubChem (CID 124814028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).