(2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide

C18H19N3O2S — CID 95980969

IUPAC(2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide
SMILESC[C@H](C(=O)Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1)c1ccsc1
InChIInChI=1S/C18H19N3O2S/c1-11(12-6-8-24-10-12)18(22)19-13-4-5-14-15(9-13)21-17(20-14)16-3-2-7-23-16/h4-6,8-11,16H,2-3,7H2,1H3,(H,19,22)(H,20,21)/t11-,16+/m0/s1
InChIKeyAYOLVKYJIDLDSM-MEDUHNTESA-N
MW341.44 g/mol
LogP4.22
Rot. Bonds4

About (2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide

(2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide (PubChem CID 95980969) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide
PubChem CID95980969
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide
SMILESC[C@H](C(=O)Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1)c1ccsc1
InChIInChI=1S/C18H19N3O2S/c1-11(12-6-8-24-10-12)18(22)19-13-4-5-14-15(9-13)21-17(20-14)16-3-2-7-23-16/h4-6,8-11,16H,2-3,7H2,1H3,(H,19,22)(H,20,21)/t11-,16+/m0/s1
InChIKeyAYOLVKYJIDLDSM-MEDUHNTESA-N
XLogP4.22
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide?
The IUPAC name of (2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide (CID 95980969) is (2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide?
The canonical SMILES for (2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide is C[C@H](C(=O)Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1)c1ccsc1.
What is the InChIKey of (2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide?
The InChIKey is AYOLVKYJIDLDSM-MEDUHNTESA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11(12-6-8-24-10-12)18(22)19-13-4-5-14-15(9-13)21-17(20-14)16-3-2-7-23-16/h4-6,8-11,16H,2-3,7H2,1H3,(H,19,22)(H,20,21)/t11-,16+/m0/s1.
What are the key properties of (2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide?
(2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide has a molecular weight of 341.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide is sourced from PubChem (CID 95980969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).