2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide

C18H20N4O2 — CID 131916576

IUPAC2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide
SMILESO=C(Cc1nc2ccccc2o1)NCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C18H20N4O2/c23-17(10-18-20-14-8-4-5-9-16(14)24-18)19-11-15-12-6-2-1-3-7-13(12)21-22-15/h4-5,8-9H,1-3,6-7,10-11H2,(H,19,23)(H,21,22)
InChIKeyYMPZJOXRCHXTHK-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.68
Rot. Bonds4

About 2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide

2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide (PubChem CID 131916576) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide
PubChem CID131916576
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide
SMILESO=C(Cc1nc2ccccc2o1)NCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C18H20N4O2/c23-17(10-18-20-14-8-4-5-9-16(14)24-18)19-11-15-12-6-2-1-3-7-13(12)21-22-15/h4-5,8-9H,1-3,6-7,10-11H2,(H,19,23)(H,21,22)
InChIKeyYMPZJOXRCHXTHK-UHFFFAOYSA-N
XLogP2.68
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide (CID 131916576) is 2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide is O=C(Cc1nc2ccccc2o1)NCc1n[nH]c2c1CCCCC2.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide?
The InChIKey is YMPZJOXRCHXTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-17(10-18-20-14-8-4-5-9-16(14)24-18)19-11-15-12-6-2-1-3-7-13(12)21-22-15/h4-5,8-9H,1-3,6-7,10-11H2,(H,19,23)(H,21,22).
What are the key properties of 2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide?
2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide has a molecular weight of 324.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide is sourced from PubChem (CID 131916576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).