N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide

C16H25N5O3 — CID 126440224

IUPACN-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
SMILESCn1ccnc1CNC(=O)N1CCCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C16H25N5O3/c1-19-8-5-17-14(19)12-18-16(23)21-7-3-6-20(9-10-21)15(22)13-4-2-11-24-13/h5,8,13H,2-4,6-7,9-12H2,1H3,(H,18,23)/t13-/m1/s1
InChIKeyLIDADXCYNQIJFH-CYBMUJFWSA-N
MW335.41 g/mol
LogP0.34
Rot. Bonds3

About N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide

N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide (PubChem CID 126440224) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
PubChem CID126440224
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
SMILESCn1ccnc1CNC(=O)N1CCCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C16H25N5O3/c1-19-8-5-17-14(19)12-18-16(23)21-7-3-6-20(9-10-21)15(22)13-4-2-11-24-13/h5,8,13H,2-4,6-7,9-12H2,1H3,(H,18,23)/t13-/m1/s1
InChIKeyLIDADXCYNQIJFH-CYBMUJFWSA-N
XLogP0.34
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 121497979
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
CID 126429348
N-[(4-methylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 43053198
3-[1-[(1-methylimidazol-2-yl)methylcarbamoyl]piperidin-3-yl]propanoic acid
CID 63294450
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
CID 126444356
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
CID 126444357
N-(furan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 86911870
[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 39782177
[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 39782178
(2R)-2-benzyl-N-[(1-methylimidazol-2-yl)methyl]morpholine-4-carboxamide
CID 97336922
N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]oxolane-2-carboxamide
CID 91792038
[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95311750

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide (CID 126440224) is N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide is Cn1ccnc1CNC(=O)N1CCCN(C(=O)[C@H]2CCCO2)CC1.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide?
The InChIKey is LIDADXCYNQIJFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-19-8-5-17-14(19)12-18-16(23)21-7-3-6-20(9-10-21)15(22)13-4-2-11-24-13/h5,8,13H,2-4,6-7,9-12H2,1H3,(H,18,23)/t13-/m1/s1.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide?
N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126440224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).