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(5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C16H25N3O2 — CID 129393812

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCc1nc2c([nH]1)C[C@@H](C(=O)N(C)C[C@H]1CCCOC1)CC2
InChIInChI=1S/C16H25N3O2/c1-11-17-14-6-5-13(8-15(14)18-11)16(20)19(2)9-12-4-3-7-21-10-12/h12-13H,3-10H2,1-2H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyWPMDFGLFVKBYIV-OLZOCXBDSA-N
MW291.39 g/mol
LogP1.71
Rot. Bonds3

About (5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

(5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 129393812) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID129393812
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCc1nc2c([nH]1)C[C@@H](C(=O)N(C)C[C@H]1CCCOC1)CC2
InChIInChI=1S/C16H25N3O2/c1-11-17-14-6-5-13(8-15(14)18-11)16(20)19(2)9-12-4-3-7-21-10-12/h12-13H,3-10H2,1-2H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyWPMDFGLFVKBYIV-OLZOCXBDSA-N
XLogP1.71
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of (5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 129393812) is (5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for (5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for (5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is Cc1nc2c([nH]1)C[C@@H](C(=O)N(C)C[C@H]1CCCOC1)CC2.
What is the InChIKey of (5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is WPMDFGLFVKBYIV-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-17-14-6-5-13(8-15(14)18-11)16(20)19(2)9-12-4-3-7-21-10-12/h12-13H,3-10H2,1-2H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of (5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
(5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 291.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N,2-dimethyl-N-[[(3R)-oxan-3-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 129393812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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