(5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C12H19N3O2 — CID 100660213

IUPAC(5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCOC[C@@H](C)NC(=O)[C@H]1CCc2nc[nH]c2C1
InChIInChI=1S/C12H19N3O2/c1-8(6-17-2)15-12(16)9-3-4-10-11(5-9)14-7-13-10/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+/m1/s1
InChIKeyUKIMFPDLSQUFKD-BDAKNGLRSA-N
MW237.30 g/mol
LogP0.67
Rot. Bonds4

About (5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

(5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 100660213) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID100660213
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCOC[C@@H](C)NC(=O)[C@H]1CCc2nc[nH]c2C1
InChIInChI=1S/C12H19N3O2/c1-8(6-17-2)15-12(16)9-3-4-10-11(5-9)14-7-13-10/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+/m1/s1
InChIKeyUKIMFPDLSQUFKD-BDAKNGLRSA-N
XLogP0.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of (5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 100660213) is (5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is COC[C@@H](C)NC(=O)[C@H]1CCc2nc[nH]c2C1.
What is the InChIKey of (5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is UKIMFPDLSQUFKD-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8(6-17-2)15-12(16)9-3-4-10-11(5-9)14-7-13-10/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+/m1/s1.
What are the key properties of (5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
(5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 237.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 100660213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).