N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C21H28N4O3 — CID 129337128

IUPACN-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@@H]1CCCN(C(=O)CCc2ccc(C)o2)CC1
InChIInChI=1S/C21H28N4O3/c1-16-5-6-20(28-16)7-8-21(27)24-10-3-4-19(9-11-24)25(17(2)26)14-18-12-22-15-23-13-18/h5-6,12-13,15,19H,3-4,7-11,14H2,1-2H3/t19-/m1/s1
InChIKeyLHIFOSFSUMOSRW-LJQANCHMSA-N
MW384.48 g/mol
LogP2.74
Rot. Bonds6

About N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129337128) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID129337128
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@@H]1CCCN(C(=O)CCc2ccc(C)o2)CC1
InChIInChI=1S/C21H28N4O3/c1-16-5-6-20(28-16)7-8-21(27)24-10-3-4-19(9-11-24)25(17(2)26)14-18-12-22-15-23-13-18/h5-6,12-13,15,19H,3-4,7-11,14H2,1-2H3/t19-/m1/s1
InChIKeyLHIFOSFSUMOSRW-LJQANCHMSA-N
XLogP2.74
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129007853
1-[3-(5-methylfuran-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 119167644
N-[1-[(5-cyanofuran-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968447
3-(5-methylfuran-2-yl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 75387318
N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334958
1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252992
N-cyclobutyl-N-[1-[3-(furan-3-yl)propanoyl]azepan-4-yl]acetamide
CID 128966915
N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129344352
N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968652
N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide
CID 129336414
N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129339986
3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one
CID 86778189

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129337128) is N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(C(=O)CCc2ccc(C)o2)CC1.
What is the InChIKey of N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is LHIFOSFSUMOSRW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-16-5-6-20(28-16)7-8-21(27)24-10-3-4-19(9-11-24)25(17(2)26)14-18-12-22-15-23-13-18/h5-6,12-13,15,19H,3-4,7-11,14H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 384.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129337128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).