[(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

C16H25N3OS — CID 125169236

IUPAC[(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2CCC[C@@H](C(C)(C)C)CC2)cn1
InChIInChI=1S/C16H25N3OS/c1-16(2,3)13-6-5-8-19(9-7-13)14(20)12-10-17-15(21-4)18-11-12/h10-11,13H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyIRHILZUEJJSXEK-CYBMUJFWSA-N
MW307.46 g/mol
LogP3.49
Rot. Bonds2

About [(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

[(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (PubChem CID 125169236) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is [(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
PubChem CID125169236
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name[(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2CCC[C@@H](C(C)(C)C)CC2)cn1
InChIInChI=1S/C16H25N3OS/c1-16(2,3)13-6-5-8-19(9-7-13)14(20)12-10-17-15(21-4)18-11-12/h10-11,13H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyIRHILZUEJJSXEK-CYBMUJFWSA-N
XLogP3.49
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone
CID 125137843
2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055710
(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone
CID 107980470
[(4R)-4-tert-butylazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125143151
(4-tert-butylazepan-1-yl)-(1-methylimidazol-4-yl)methanone
CID 118771341
(2-methylsulfanylpyrimidin-5-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 91775872
5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid
CID 104607642
cyclopentanamine;2-methylsulfanylpyrimidine-5-carboxylic acid
CID 174839312
2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697187
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 91792759
(4-tert-butylpiperidin-1-yl)-[4-(ethylamino)phenyl]methanone
CID 62179529
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 72930897

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The IUPAC name of [(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (CID 125169236) is [(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The canonical SMILES for [(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is CSc1ncc(C(=O)N2CCC[C@@H](C(C)(C)C)CC2)cn1.
What is the InChIKey of [(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The InChIKey is IRHILZUEJJSXEK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-16(2,3)13-6-5-8-19(9-7-13)14(20)12-10-17-15(21-4)18-11-12/h10-11,13H,5-9H2,1-4H3/t13-/m1/s1.
What are the key properties of [(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
[(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone has a molecular weight of 307.46 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is sourced from PubChem (CID 125169236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).