N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide

C18H24N4OS — CID 129336414

IUPACN-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H24N4OS/c1-15(23)22(12-17-9-19-14-20-10-17)18-3-2-6-21(7-4-18)11-16-5-8-24-13-16/h5,8-10,13-14,18H,2-4,6-7,11-12H2,1H3/t18-/m0/s1
InChIKeyKDBFGEOVOPWUGR-SFHVURJKSA-N
MW344.48 g/mol
LogP2.94
Rot. Bonds5

About N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide

N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide (PubChem CID 129336414) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide.

Molecular Properties

Compound NameN-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide
PubChem CID129336414
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC NameN-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H24N4OS/c1-15(23)22(12-17-9-19-14-20-10-17)18-3-2-6-21(7-4-18)11-16-5-8-24-13-16/h5,8-10,13-14,18H,2-4,6-7,11-12H2,1H3/t18-/m0/s1
InChIKeyKDBFGEOVOPWUGR-SFHVURJKSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968652
N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334958
N-[(2S)-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide
CID 129341789
N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129338768
N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129339986
N-[1-[(5-cyanofuran-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968447
N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129330149
N-[(4R)-1-(pyrazolo[1,5-a]pyridin-3-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334325
N-[1-(1H-indol-4-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128967223
N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129331003
N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968069
N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129007853

Frequently Asked Questions

What is the IUPAC name of N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide?
The IUPAC name of N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide (CID 129336414) is N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide.
What is the SMILES notation for N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide?
The canonical SMILES for N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide is CC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2ccsc2)CC1.
What is the InChIKey of N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide?
The InChIKey is KDBFGEOVOPWUGR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-15(23)22(12-17-9-19-14-20-10-17)18-3-2-6-21(7-4-18)11-16-5-8-24-13-16/h5,8-10,13-14,18H,2-4,6-7,11-12H2,1H3/t18-/m0/s1.
What are the key properties of N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide?
N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide has a molecular weight of 344.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide is sourced from PubChem (CID 129336414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).