[2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone

C18H30N4OS — CID 46969369

IUPAC[2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
SMILESCNc1nc(C)c(C(=O)N2CCCCC2CN2CCCCCC2)s1
InChIInChI=1S/C18H30N4OS/c1-14-16(24-18(19-2)20-14)17(23)22-12-8-5-9-15(22)13-21-10-6-3-4-7-11-21/h15H,3-13H2,1-2H3,(H,19,20)
InChIKeyABQDTQVKBKPYFY-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.36
Rot. Bonds4

About [2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone

[2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone (PubChem CID 46969369) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is [2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
PubChem CID46969369
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name[2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
SMILESCNc1nc(C)c(C(=O)N2CCCCC2CN2CCCCCC2)s1
InChIInChI=1S/C18H30N4OS/c1-14-16(24-18(19-2)20-14)17(23)22-12-8-5-9-15(22)13-21-10-6-3-4-7-11-21/h15H,3-13H2,1-2H3,(H,19,20)
InChIKeyABQDTQVKBKPYFY-UHFFFAOYSA-N
XLogP3.36
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 110386308
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 99974262
N-cyclohexyl-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 110386309
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(2-ethylazepan-1-yl)methanone
CID 116673045
(2-ethylpiperidin-1-yl)-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 80615804
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 116663088
1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
CID 70725869
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
CID 95556437
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94600348
[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazol-5-yl]-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone
CID 124609314
N-ethyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
CID 110196370
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone (CID 46969369) is [2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone is CNc1nc(C)c(C(=O)N2CCCCC2CN2CCCCCC2)s1.
What is the InChIKey of [2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone?
The InChIKey is ABQDTQVKBKPYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-14-16(24-18(19-2)20-14)17(23)22-12-8-5-9-15(22)13-21-10-6-3-4-7-11-21/h15H,3-13H2,1-2H3,(H,19,20).
What are the key properties of [2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone?
[2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone has a molecular weight of 350.53 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 46969369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).