N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C18H22N4O3 — CID 99627658

IUPACN-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1cccc(NC(=O)CCNC(=O)c2noc3c2CCCCC3)n1
InChIInChI=1S/C18H22N4O3/c1-12-6-5-9-15(20-12)21-16(23)10-11-19-18(24)17-13-7-3-2-4-8-14(13)25-22-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,19,24)(H,20,21,23)
InChIKeyZITVOUOIFGKJLS-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.41
Rot. Bonds5

About N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 99627658) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID99627658
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1cccc(NC(=O)CCNC(=O)c2noc3c2CCCCC3)n1
InChIInChI=1S/C18H22N4O3/c1-12-6-5-9-15(20-12)21-16(23)10-11-19-18(24)17-13-7-3-2-4-8-14(13)25-22-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,19,24)(H,20,21,23)
InChIKeyZITVOUOIFGKJLS-UHFFFAOYSA-N
XLogP2.41
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 99627658) is N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is Cc1cccc(NC(=O)CCNC(=O)c2noc3c2CCCCC3)n1.
What is the InChIKey of N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is ZITVOUOIFGKJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-6-5-9-15(20-12)21-16(23)10-11-19-18(24)17-13-7-3-2-4-8-14(13)25-22-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,19,24)(H,20,21,23).
What are the key properties of N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 99627658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).