N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C17H29N5O2 — CID 127247967

IUPACN-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(Cc2ccn(C)n2)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H29N5O2/c1-18-17(23)14-11-21(13-15-3-6-20(2)19-15)7-8-22(12-14)16-4-9-24-10-5-16/h3,6,14,16H,4-5,7-13H2,1-2H3,(H,18,23)
InChIKeyVBYCNMBSRPXWMN-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.08
Rot. Bonds4

About N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 127247967) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID127247967
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC NameN-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(Cc2ccn(C)n2)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H29N5O2/c1-18-17(23)14-11-21(13-15-3-6-20(2)19-15)7-8-22(12-14)16-4-9-24-10-5-16/h3,6,14,16H,4-5,7-13H2,1-2H3,(H,18,23)
InChIKeyVBYCNMBSRPXWMN-UHFFFAOYSA-N
XLogP0.08
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 127247967) is N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(Cc2ccn(C)n2)CCN(C2CCOCC2)C1.
What is the InChIKey of N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is VBYCNMBSRPXWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-18-17(23)14-11-21(13-15-3-6-20(2)19-15)7-8-22(12-14)16-4-9-24-10-5-16/h3,6,14,16H,4-5,7-13H2,1-2H3,(H,18,23).
What are the key properties of N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127247967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).