N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide

C28H37N5O4 — CID 171683345

IUPACN-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide
SMILESCCCC1CCC(C(=O)Nc2cc(C3CCCCN3C(=O)c3ccc4c(c3)NC(=O)C(C)O4)[nH]n2)CC1
InChIInChI=1S/C28H37N5O4/c1-3-6-18-8-10-19(11-9-18)27(35)30-25-16-21(31-32-25)23-7-4-5-14-33(23)28(36)20-12-13-24-22(15-20)29-26(34)17(2)37-24/h12-13,15-19,23H,3-11,14H2,1-2H3,(H,29,34)(H2,30,31,32,35)
InChIKeyJSGFCOZSSALHJM-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.04
Rot. Bonds6

About N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide

N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide (PubChem CID 171683345) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide
PubChem CID171683345
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC NameN-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide
SMILESCCCC1CCC(C(=O)Nc2cc(C3CCCCN3C(=O)c3ccc4c(c3)NC(=O)C(C)O4)[nH]n2)CC1
InChIInChI=1S/C28H37N5O4/c1-3-6-18-8-10-19(11-9-18)27(35)30-25-16-21(31-32-25)23-7-4-5-14-33(23)28(36)20-12-13-24-22(15-20)29-26(34)17(2)37-24/h12-13,15-19,23H,3-11,14H2,1-2H3,(H,29,34)(H2,30,31,32,35)
InChIKeyJSGFCOZSSALHJM-UHFFFAOYSA-N
XLogP5.04
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide with MolForge

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Related Compounds

2-methyl-3-oxo-N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4H-1,4-benzoxazine-6-carboxamide
CID 171684066
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
N-[5-[1-(4-propylcyclohexanecarbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4,5-dihydro-2H-pyrazolo[3,4-f]quinoline-3-carboxamide
CID 171684648
4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 21001962
N-[5-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]cyclohexanecarboxamide
CID 171706114
1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide
CID 25483106
6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 110805560
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
N-[4-[(2S)-2-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-pyridinyl]acetamide
CID 124985015
2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806909
3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 21001957

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide?
The IUPAC name of N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide (CID 171683345) is N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide?
The canonical SMILES for N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide is CCCC1CCC(C(=O)Nc2cc(C3CCCCN3C(=O)c3ccc4c(c3)NC(=O)C(C)O4)[nH]n2)CC1.
What is the InChIKey of N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide?
The InChIKey is JSGFCOZSSALHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-3-6-18-8-10-19(11-9-18)27(35)30-25-16-21(31-32-25)23-7-4-5-14-33(23)28(36)20-12-13-24-22(15-20)29-26(34)17(2)37-24/h12-13,15-19,23H,3-11,14H2,1-2H3,(H,29,34)(H2,30,31,32,35).
What are the key properties of N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide?
N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 171683345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).