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

C15H25N3OS — CID 56899647

IUPAC1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C15H25N3OS/c1-12-14(20-11-16-12)6-7-15(19)18-9-4-5-13(8-10-18)17(2)3/h11,13H,4-10H2,1-3H3
InChIKeyWPLRRJNEAHUJSU-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.33
Rot. Bonds4

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

1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 56899647) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID56899647
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C15H25N3OS/c1-12-14(20-11-16-12)6-7-15(19)18-9-4-5-13(8-10-18)17(2)3/h11,13H,4-10H2,1-3H3
InChIKeyWPLRRJNEAHUJSU-UHFFFAOYSA-N
XLogP2.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 95719153
3-(4-methyl-1,3-thiazol-5-yl)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
CID 72862369
1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70786598
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
3-(2-amino-1,3-thiazol-4-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]propan-1-one
CID 95719680
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-(pyridin-3-ylmethyl)piperidin-1-yl]propan-1-one
CID 136547554
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 125177127
2-[2-[(3R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl]imidazol-1-yl]acetamide
CID 97277457
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70748884
3-[1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 70707174
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 56899647) is 1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1ncsc1CCC(=O)N1CCCC(N(C)C)CC1.
What is the InChIKey of 1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is WPLRRJNEAHUJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-12-14(20-11-16-12)6-7-15(19)18-9-4-5-13(8-10-18)17(2)3/h11,13H,4-10H2,1-3H3.
What are the key properties of 1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 295.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 56899647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).