1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

C17H25N5OS — CID 56819123

IUPAC1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1csc(N2CCCN(C(=O)Cc3c(C)nn(C)c3C)CC2)n1
InChIInChI=1S/C17H25N5OS/c1-12-11-24-17(18-12)22-7-5-6-21(8-9-22)16(23)10-15-13(2)19-20(4)14(15)3/h11H,5-10H2,1-4H3
InChIKeyWUDBCTUOIVEDHU-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.08
Rot. Bonds3

About 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 56819123) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID56819123
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1csc(N2CCCN(C(=O)Cc3c(C)nn(C)c3C)CC2)n1
InChIInChI=1S/C17H25N5OS/c1-12-11-24-17(18-12)22-7-5-6-21(8-9-22)16(23)10-15-13(2)19-20(4)14(15)3/h11H,5-10H2,1-4H3
InChIKeyWUDBCTUOIVEDHU-UHFFFAOYSA-N
XLogP2.08
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 24668827
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236
1-piperidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705889
1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 110834074
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 60573249
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60504165
2-(6-methyl-3-pyridinyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 56817567
N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 70779660
(1-hydroxycyclopentyl)-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 110907587
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36515196
3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 120612449
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 56819128

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 56819123) is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1csc(N2CCCN(C(=O)Cc3c(C)nn(C)c3C)CC2)n1.
What is the InChIKey of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is WUDBCTUOIVEDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-12-11-24-17(18-12)22-7-5-6-21(8-9-22)16(23)10-15-13(2)19-20(4)14(15)3/h11H,5-10H2,1-4H3.
What are the key properties of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 347.49 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 56819123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).