[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

C17H19N5O4S2 — CID 91629436

IUPAC[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4cccs4)on3)CC2)cn1
InChIInChI=1S/C17H19N5O4S2/c1-20-12-13(11-18-20)28(24,25)22-6-3-5-21(7-8-22)17(23)14-10-15(26-19-14)16-4-2-9-27-16/h2,4,9-12H,3,5-8H2,1H3
InChIKeySQSBDVQQAHWQKS-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.67
Rot. Bonds4

About [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 91629436) has the molecular formula C17H19N5O4S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID91629436
Molecular FormulaC17H19N5O4S2
Molecular Weight421.50 g/mol
Exact Mass421.09
IUPAC Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4cccs4)on3)CC2)cn1
InChIInChI=1S/C17H19N5O4S2/c1-20-12-13(11-18-20)28(24,25)22-6-3-5-21(7-8-22)17(23)14-10-15(26-19-14)16-4-2-9-27-16/h2,4,9-12H,3,5-8H2,1H3
InChIKeySQSBDVQQAHWQKS-UHFFFAOYSA-N
XLogP1.67
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (CID 91629436) is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4cccs4)on3)CC2)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is SQSBDVQQAHWQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S2/c1-20-12-13(11-18-20)28(24,25)22-6-3-5-21(7-8-22)17(23)14-10-15(26-19-14)16-4-2-9-27-16/h2,4,9-12H,3,5-8H2,1H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 421.50 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 91629436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).