[4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone

C24H21N5OS2 — CID 59261385

IUPAC[4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESNc1nccn2c(C3CCN(C(=O)c4ccsc4)CC3)nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C24H21N5OS2/c25-22-21-20(19-13-16-3-1-2-4-18(16)32-19)27-23(29(21)11-8-26-22)15-5-9-28(10-6-15)24(30)17-7-12-31-14-17/h1-4,7-8,11-15H,5-6,9-10H2,(H2,25,26)
InChIKeyLBFWTFFGJMZHGE-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.27
Rot. Bonds3

About [4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone

[4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 59261385) has the molecular formula C24H21N5OS2 and a molecular weight of 459.60 g/mol. Its IUPAC name is [4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID59261385
Molecular FormulaC24H21N5OS2
Molecular Weight459.60 g/mol
Exact Mass459.12
IUPAC Name[4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESNc1nccn2c(C3CCN(C(=O)c4ccsc4)CC3)nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C24H21N5OS2/c25-22-21-20(19-13-16-3-1-2-4-18(16)32-19)27-23(29(21)11-8-26-22)15-5-9-28(10-6-15)24(30)17-7-12-31-14-17/h1-4,7-8,11-15H,5-6,9-10H2,(H2,25,26)
InChIKeyLBFWTFFGJMZHGE-UHFFFAOYSA-N
XLogP5.27
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

HI-Topk-032
CID 1936439
(4-(4-(Benzo(b)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 9549298
N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)thiophene-2-carboxamide
CID 7080336
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 11237786
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-4-yl)thiophene-2-carboxamide
CID 11489351
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-3-yl)thiophene-2-carboxamide
CID 25190527
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyrazin-2-yl)thiophene-2-carboxamide
CID 25190535
N-(Pyridin-3-Yl)-2-(Thiophen-3-Yl)-3h-Imidazo[4,5-B]pyridine-7-Carboxamide
CID 56603827
N-Cyclopropyl-4-{8-[(Thiophen-2-Ylmethyl)amino]imidazo[1,2-A]pyrazin-3-Yl}benzamide
CID 57382314
5-(2-amino-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277647
5-[2-(methylamino)-4-pyridinyl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277654
5-(2-aminopyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277796

Frequently Asked Questions

What is the IUPAC name of [4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone (CID 59261385) is [4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone is Nc1nccn2c(C3CCN(C(=O)c4ccsc4)CC3)nc(-c3cc4ccccc4s3)c12.
What is the InChIKey of [4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is LBFWTFFGJMZHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS2/c25-22-21-20(19-13-16-3-1-2-4-18(16)32-19)27-23(29(21)11-8-26-22)15-5-9-28(10-6-15)24(30)17-7-12-31-14-17/h1-4,7-8,11-15H,5-6,9-10H2,(H2,25,26).
What are the key properties of [4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
[4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 459.60 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-amino-1-(1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 59261385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).