(1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

C17H19N5O3S2 — CID 9496380

IUPAC(1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCCn1nnc2cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)ccc21
InChIInChI=1S/C17H19N5O3S2/c1-2-22-15-6-5-13(12-14(15)18-19-22)17(23)20-7-9-21(10-8-20)27(24,25)16-4-3-11-26-16/h3-6,11-12H,2,7-10H2,1H3
InChIKeyRAUOVRITQMFEDU-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.66
Rot. Bonds4

About (1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

(1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 9496380) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is (1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID9496380
Molecular FormulaC17H19N5O3S2
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC Name(1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCCn1nnc2cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)ccc21
InChIInChI=1S/C17H19N5O3S2/c1-2-22-15-6-5-13(12-14(15)18-19-22)17(23)20-7-9-21(10-8-20)27(24,25)16-4-3-11-26-16/h3-6,11-12H,2,7-10H2,1H3
InChIKeyRAUOVRITQMFEDU-UHFFFAOYSA-N
XLogP1.66
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 38387818
(1-ethylbenzotriazol-5-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60958042
(1-ethylbenzotriazol-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30125621
(4-chloro-1-ethylpyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19478969
(5-ethylthiophen-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217513
(3-bromophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068388
1-[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806885
methyl 1-(1-ethylbenzotriazole-5-carbonyl)piperidine-4-carboxylate
CID 4785627
(3-ethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217500
4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 18382172
(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849984
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457

Frequently Asked Questions

What is the IUPAC name of (1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (CID 9496380) is (1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is CCn1nnc2cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)ccc21.
What is the InChIKey of (1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is RAUOVRITQMFEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c1-2-22-15-6-5-13(12-14(15)18-19-22)17(23)20-7-9-21(10-8-20)27(24,25)16-4-3-11-26-16/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of (1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
(1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 405.51 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 9496380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).