N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C20H26N4O2S — CID 129007853

IUPACN-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCCc1ccsc1C(=O)N1CCCC(N(Cc2cncnc2)C(C)=O)CC1
InChIInChI=1S/C20H26N4O2S/c1-3-17-7-10-27-19(17)20(26)23-8-4-5-18(6-9-23)24(15(2)25)13-16-11-21-14-22-12-16/h7,10-12,14,18H,3-6,8-9,13H2,1-2H3
InChIKeyQDFGKQIATDKVHL-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.14
Rot. Bonds5

About N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129007853) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID129007853
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCCc1ccsc1C(=O)N1CCCC(N(Cc2cncnc2)C(C)=O)CC1
InChIInChI=1S/C20H26N4O2S/c1-3-17-7-10-27-19(17)20(26)23-8-4-5-18(6-9-23)24(15(2)25)13-16-11-21-14-22-12-16/h7,10-12,14,18H,3-6,8-9,13H2,1-2H3
InChIKeyQDFGKQIATDKVHL-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide
CID 129336414
N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129337128
(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone
CID 79974966
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-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129336709
N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334958
1-(3-ethylthiophene-2-carbonyl)piperidine-4-carbothioamide
CID 79975013
1-[1-(3-ethylthiophene-2-carbonyl)piperidin-4-yl]imidazolidin-2-one
CID 136578666
N-[(4R)-1-(pyrazolo[1,5-a]pyridin-3-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334325
N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129342371
N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129338768

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129007853) is N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CCc1ccsc1C(=O)N1CCCC(N(Cc2cncnc2)C(C)=O)CC1.
What is the InChIKey of N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is QDFGKQIATDKVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-3-17-7-10-27-19(17)20(26)23-8-4-5-18(6-9-23)24(15(2)25)13-16-11-21-14-22-12-16/h7,10-12,14,18H,3-6,8-9,13H2,1-2H3.
What are the key properties of N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 386.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129007853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).