(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C22H23N5O2S — CID 25445713

IUPAC(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H23N5O2S/c1-13(20(28)23-15-8-9-16-18(11-15)26-22(29)25-16)27-10-4-5-14(12-27)21-24-17-6-2-3-7-19(17)30-21/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3,(H,23,28)(H2,25,26,29)/t13-,14+/m0/s1
InChIKeyUQYUBPMJNPQWOK-UONOGXRCSA-N
MW421.53 g/mol
LogP3.67
Rot. Bonds4

About (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 25445713) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID25445713
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H23N5O2S/c1-13(20(28)23-15-8-9-16-18(11-15)26-22(29)25-16)27-10-4-5-14(12-27)21-24-17-6-2-3-7-19(17)30-21/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3,(H,23,28)(H2,25,26,29)/t13-,14+/m0/s1
InChIKeyUQYUBPMJNPQWOK-UONOGXRCSA-N
XLogP3.67
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9388388
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9378088
(2S)-2-[(3R)-3-methylpiperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9275584
2-[3-(methylamino)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 119918874
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-piperidin-1-ylpropanamide
CID 22109568
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482222
(2R)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482213
(2R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 98445831
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8651828
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135928225
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 25445713) is (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is UQYUBPMJNPQWOK-UONOGXRCSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-13(20(28)23-15-8-9-16-18(11-15)26-22(29)25-16)27-10-4-5-14(12-27)21-24-17-6-2-3-7-19(17)30-21/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3,(H,23,28)(H2,25,26,29)/t13-,14+/m0/s1.
What are the key properties of (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 421.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 25445713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).