4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide

C18H18N6O3 — CID 154589238

IUPAC4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide
SMILESCOc1ccc(-c2cnn(C)c2)c2nc(NC(=O)C#CCNC(C)=O)[nH]c12
InChIInChI=1S/C18H18N6O3/c1-11(25)19-8-4-5-15(26)21-18-22-16-13(12-9-20-24(2)10-12)6-7-14(27-3)17(16)23-18/h6-7,9-10H,8H2,1-3H3,(H,19,25)(H2,21,22,23,26)
InChIKeyBMWWMHMQZCQQPN-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.05
Rot. Bonds4

About 4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide

4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide (PubChem CID 154589238) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide.

Molecular Properties

Compound Name4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide
PubChem CID154589238
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide
SMILESCOc1ccc(-c2cnn(C)c2)c2nc(NC(=O)C#CCNC(C)=O)[nH]c12
InChIInChI=1S/C18H18N6O3/c1-11(25)19-8-4-5-15(26)21-18-22-16-13(12-9-20-24(2)10-12)6-7-14(27-3)17(16)23-18/h6-7,9-10H,8H2,1-3H3,(H,19,25)(H2,21,22,23,26)
InChIKeyBMWWMHMQZCQQPN-UHFFFAOYSA-N
XLogP1.05
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide?
The IUPAC name of 4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide (CID 154589238) is 4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide.
What is the SMILES notation for 4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide?
The canonical SMILES for 4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide is COc1ccc(-c2cnn(C)c2)c2nc(NC(=O)C#CCNC(C)=O)[nH]c12.
What is the InChIKey of 4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide?
The InChIKey is BMWWMHMQZCQQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-11(25)19-8-4-5-15(26)21-18-22-16-13(12-9-20-24(2)10-12)6-7-14(27-3)17(16)23-18/h6-7,9-10H,8H2,1-3H3,(H,19,25)(H2,21,22,23,26).
What are the key properties of 4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide?
4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide has a molecular weight of 366.38 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]but-2-ynamide is sourced from PubChem (CID 154589238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).