[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone

C13H22N4O2S — CID 74237340

IUPAC[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN(C)Cc1nc(C(=O)N2CCN(C)CC(O)C2)cs1
InChIInChI=1S/C13H22N4O2S/c1-15(2)8-12-14-11(9-20-12)13(19)17-5-4-16(3)6-10(18)7-17/h9-10,18H,4-8H2,1-3H3
InChIKeyJFMGURMKYQNSRD-UHFFFAOYSA-N
MW298.41 g/mol
LogP-0.05
Rot. Bonds3

About [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone

[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 74237340) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID74237340
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN(C)Cc1nc(C(=O)N2CCN(C)CC(O)C2)cs1
InChIInChI=1S/C13H22N4O2S/c1-15(2)8-12-14-11(9-20-12)13(19)17-5-4-16(3)6-10(18)7-17/h9-10,18H,4-8H2,1-3H3
InChIKeyJFMGURMKYQNSRD-UHFFFAOYSA-N
XLogP-0.05
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
CID 72888682
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
CID 133112216
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66379644
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 96576627
(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163310937
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
CID 72912973
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135090246
[(2S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95728739
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 66389368
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 107217663

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone (CID 74237340) is [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone is CN(C)Cc1nc(C(=O)N2CCN(C)CC(O)C2)cs1.
What is the InChIKey of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is JFMGURMKYQNSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-15(2)8-12-14-11(9-20-12)13(19)17-5-4-16(3)6-10(18)7-17/h9-10,18H,4-8H2,1-3H3.
What are the key properties of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone?
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 298.41 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 74237340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).