5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide

C16H15N5O2S — CID 42601279

IUPAC5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide
SMILESC[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1nccs1)c1ccccc1
InChIInChI=1S/C16H15N5O2S/c1-10(11-5-3-2-4-6-11)20-14(22)12-13(19-9-18-12)15(23)21-16-17-7-8-24-16/h2-10H,1H3,(H,18,19)(H,20,22)(H,17,21,23)/t10-/m1/s1
InChIKeyXVONGFSMQDBNKV-SNVBAGLBSA-N
MW341.40 g/mol
LogP2.61
Rot. Bonds5

About 5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide

5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 42601279) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide
PubChem CID42601279
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide
SMILESC[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1nccs1)c1ccccc1
InChIInChI=1S/C16H15N5O2S/c1-10(11-5-3-2-4-6-11)20-14(22)12-13(19-9-18-12)15(23)21-16-17-7-8-24-16/h2-10H,1H3,(H,18,19)(H,20,22)(H,17,21,23)/t10-/m1/s1
InChIKeyXVONGFSMQDBNKV-SNVBAGLBSA-N
XLogP2.61
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide (CID 42601279) is 5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide is C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1nccs1)c1ccccc1.
What is the InChIKey of 5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is XVONGFSMQDBNKV-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-10(11-5-3-2-4-6-11)20-14(22)12-13(19-9-18-12)15(23)21-16-17-7-8-24-16/h2-10H,1H3,(H,18,19)(H,20,22)(H,17,21,23)/t10-/m1/s1.
What are the key properties of 5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 341.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(1R)-1-phenylethyl]-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 42601279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).