[5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

C17H18ClN5O3S3 — CID 122508924

IUPAC[5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(c1ccc(Cl)s1)c1cc(C2CCN(S(C)(=O)=O)C2)nn1C(=O)c1cscn1
InChIInChI=1S/C17H18ClN5O3S3/c1-21(16-4-3-14(18)28-16)15-7-12(11-5-6-22(8-11)29(2,25)26)20-23(15)17(24)13-9-27-10-19-13/h3-4,7,9-11H,5-6,8H2,1-2H3
InChIKeyCNURFAIELFLQJK-UHFFFAOYSA-N
MW472.02 g/mol
LogP3.26
Rot. Bonds5

About [5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

[5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 122508924) has the molecular formula C17H18ClN5O3S3 and a molecular weight of 472.02 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID122508924
Molecular FormulaC17H18ClN5O3S3
Molecular Weight472.02 g/mol
Exact Mass471.03
IUPAC Name[5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(c1ccc(Cl)s1)c1cc(C2CCN(S(C)(=O)=O)C2)nn1C(=O)c1cscn1
InChIInChI=1S/C17H18ClN5O3S3/c1-21(16-4-3-14(18)28-16)15-7-12(11-5-6-22(8-11)29(2,25)26)20-23(15)17(24)13-9-27-10-19-13/h3-4,7,9-11H,5-6,8H2,1-2H3
InChIKeyCNURFAIELFLQJK-UHFFFAOYSA-N
XLogP3.26
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.02
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (CID 122508924) is [5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is CN(c1ccc(Cl)s1)c1cc(C2CCN(S(C)(=O)=O)C2)nn1C(=O)c1cscn1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is CNURFAIELFLQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3S3/c1-21(16-4-3-14(18)28-16)15-7-12(11-5-6-22(8-11)29(2,25)26)20-23(15)17(24)13-9-27-10-19-13/h3-4,7,9-11H,5-6,8H2,1-2H3.
What are the key properties of [5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
[5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 472.02 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 122508924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).