1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C16H27N3O2S — CID 95719153

IUPAC1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCC[C@](O)(CN(C)C)CC1
InChIInChI=1S/C16H27N3O2S/c1-13-14(22-12-17-13)5-6-15(20)19-9-4-7-16(21,8-10-19)11-18(2)3/h12,21H,4-11H2,1-3H3/t16-/m1/s1
InChIKeyQBPURVWRBVCJIN-MRXNPFEDSA-N
MW325.48 g/mol
LogP1.69
Rot. Bonds5

About 1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 95719153) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID95719153
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCC[C@](O)(CN(C)C)CC1
InChIInChI=1S/C16H27N3O2S/c1-13-14(22-12-17-13)5-6-15(20)19-9-4-7-16(21,8-10-19)11-18(2)3/h12,21H,4-11H2,1-3H3/t16-/m1/s1
InChIKeyQBPURVWRBVCJIN-MRXNPFEDSA-N
XLogP1.69
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 56899647
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3-(4-methyl-1,3-thiazol-5-yl)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
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1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70722503
3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 70745268
3-[3-[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 56910348
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CID 70786598
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 95895025
2-(2-methoxyethyl)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72884877
1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 45195419
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 56826154
6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 95719153) is 1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1ncsc1CCC(=O)N1CCC[C@](O)(CN(C)C)CC1.
What is the InChIKey of 1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is QBPURVWRBVCJIN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-13-14(22-12-17-13)5-6-15(20)19-9-4-7-16(21,8-10-19)11-18(2)3/h12,21H,4-11H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 325.48 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 95719153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).