(3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone

C22H24N4O3S — CID 55753726

IUPAC(3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3c(-n4cccc4)sc4c3CCCC4)CC2)on1
InChIInChI=1S/C22H24N4O3S/c1-15-14-17(29-23-15)20(27)24-10-12-25(13-11-24)21(28)19-16-6-2-3-7-18(16)30-22(19)26-8-4-5-9-26/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3
InChIKeyKHZMYXNTIAWJCZ-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.31
Rot. Bonds3

About (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone

(3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 55753726) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone
PubChem CID55753726
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name(3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3c(-n4cccc4)sc4c3CCCC4)CC2)on1
InChIInChI=1S/C22H24N4O3S/c1-15-14-17(29-23-15)20(27)24-10-12-25(13-11-24)21(28)19-16-6-2-3-7-18(16)30-22(19)26-8-4-5-9-26/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3
InChIKeyKHZMYXNTIAWJCZ-UHFFFAOYSA-N
XLogP3.31
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone (CID 55753726) is (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(C(=O)c3c(-n4cccc4)sc4c3CCCC4)CC2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is KHZMYXNTIAWJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-14-17(29-23-15)20(27)24-10-12-25(13-11-24)21(28)19-16-6-2-3-7-18(16)30-22(19)26-8-4-5-9-26/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone?
(3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 424.53 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55753726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).