(5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C16H22N4O2 — CID 100663038

IUPAC(5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCc1nc2c([nH]1)C[C@@H](C(=O)Nc1cc(C(C)(C)C)no1)CC2
InChIInChI=1S/C16H22N4O2/c1-9-17-11-6-5-10(7-12(11)18-9)15(21)19-14-8-13(20-22-14)16(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,18)(H,19,21)/t10-/m0/s1
InChIKeyKMDGFUNLPFMCRJ-JTQLQIEISA-N
MW302.38 g/mol
LogP2.75
Rot. Bonds2

About (5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

(5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 100663038) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID100663038
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCc1nc2c([nH]1)C[C@@H](C(=O)Nc1cc(C(C)(C)C)no1)CC2
InChIInChI=1S/C16H22N4O2/c1-9-17-11-6-5-10(7-12(11)18-9)15(21)19-14-8-13(20-22-14)16(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,18)(H,19,21)/t10-/m0/s1
InChIKeyKMDGFUNLPFMCRJ-JTQLQIEISA-N
XLogP2.75
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of (5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 100663038) is (5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for (5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for (5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is Cc1nc2c([nH]1)C[C@@H](C(=O)Nc1cc(C(C)(C)C)no1)CC2.
What is the InChIKey of (5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is KMDGFUNLPFMCRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N4O2/c1-9-17-11-6-5-10(7-12(11)18-9)15(21)19-14-8-13(20-22-14)16(2,3)4/h8,10H,5-7H2,1-4H3,(H,17,18)(H,19,21)/t10-/m0/s1.
What are the key properties of (5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
(5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 100663038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).