3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one

C17H23N3O3S2 — CID 121191599

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H23N3O3S2/c1-12-14(13(2)19-18-12)5-6-17(21)20-8-7-16(15-4-3-10-24-15)25(22,23)11-9-20/h3-4,10,16H,5-9,11H2,1-2H3,(H,18,19)
InChIKeyRJXSLNCOOQXSFM-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.41
Rot. Bonds4

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 121191599) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID121191599
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H23N3O3S2/c1-12-14(13(2)19-18-12)5-6-17(21)20-8-7-16(15-4-3-10-24-15)25(22,23)11-9-20/h3-4,10,16H,5-9,11H2,1-2H3,(H,18,19)
InChIKeyRJXSLNCOOQXSFM-UHFFFAOYSA-N
XLogP2.41
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191360
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-methylphenoxy)ethanone
CID 121191434
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90631353
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 119104306
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
CID 121191578
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(pyridin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 125025151
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
CID 121191536
(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191533
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one (CID 121191599) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is RJXSLNCOOQXSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-12-14(13(2)19-18-12)5-6-17(21)20-8-7-16(15-4-3-10-24-15)25(22,23)11-9-20/h3-4,10,16H,5-9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 381.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 121191599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).