(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide

C19H25N3OS — CID 98408495

IUPAC(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
SMILESC[C@@H](Sc1nc2ccccc2[nH]1)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C19H25N3OS/c1-11(15-10-13-7-8-14(15)9-13)20-18(23)12(2)24-19-21-16-5-3-4-6-17(16)22-19/h3-6,11-15H,7-10H2,1-2H3,(H,20,23)(H,21,22)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyMTOBQPUSIOPOFA-RYPNDVFKSA-N
MW343.50 g/mol
LogP3.98
Rot. Bonds5

About (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide

(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide (PubChem CID 98408495) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
PubChem CID98408495
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
SMILESC[C@@H](Sc1nc2ccccc2[nH]1)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C19H25N3OS/c1-11(15-10-13-7-8-14(15)9-13)20-18(23)12(2)24-19-21-16-5-3-4-6-17(16)22-19/h3-6,11-15H,7-10H2,1-2H3,(H,20,23)(H,21,22)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyMTOBQPUSIOPOFA-RYPNDVFKSA-N
XLogP3.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 129419226
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98670180
(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 98431726
(2S)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 124736023
(2S)-2-(4-acetamidophenyl)sulfanyl-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 99846623
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98406344
N'-[(2R)-2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]benzohydrazide
CID 40520069
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
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CID 98487912
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide (CID 98408495) is (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide is C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
The InChIKey is MTOBQPUSIOPOFA-RYPNDVFKSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-11(15-10-13-7-8-14(15)9-13)20-18(23)12(2)24-19-21-16-5-3-4-6-17(16)22-19/h3-6,11-15H,7-10H2,1-2H3,(H,20,23)(H,21,22)/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide has a molecular weight of 343.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide is sourced from PubChem (CID 98408495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).