[4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C17H28N4OS — CID 122245361

IUPAC[4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCCN(C2CCSCC2)CC1
InChIInChI=1S/C17H28N4OS/c1-13-16(14(2)19(3)18-13)17(22)21-8-4-7-20(9-10-21)15-5-11-23-12-6-15/h15H,4-12H2,1-3H3
InChIKeyFAMGQUWNDWXKAH-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.08
Rot. Bonds2

About [4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 122245361) has the molecular formula C17H28N4OS and a molecular weight of 336.50 g/mol. Its IUPAC name is [4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID122245361
Molecular FormulaC17H28N4OS
Molecular Weight336.50 g/mol
Exact Mass336.20
IUPAC Name[4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCCN(C2CCSCC2)CC1
InChIInChI=1S/C17H28N4OS/c1-13-16(14(2)19(3)18-13)17(22)21-8-4-7-20(9-10-21)15-5-11-23-12-6-15/h15H,4-12H2,1-3H3
InChIKeyFAMGQUWNDWXKAH-UHFFFAOYSA-N
XLogP2.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 122245361) is [4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1CCCN(C2CCSCC2)CC1.
What is the InChIKey of [4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is FAMGQUWNDWXKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-13-16(14(2)19(3)18-13)17(22)21-8-4-7-20(9-10-21)15-5-11-23-12-6-15/h15H,4-12H2,1-3H3.
What are the key properties of [4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 336.50 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thian-4-yl)-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 122245361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).