3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile

C24H26ClN5O5S2 — CID 22711359

IUPAC3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile
SMILESCC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CO)CC3CCC#N)oc2CN1
InChIInChI=1S/C24H26ClN5O5S2/c1-14-9-19-20(11-27-14)35-22(28-19)23(32)30-8-7-29(12-16(30)3-2-6-26)37(33,34)24-18(13-31)17-5-4-15(25)10-21(17)36-24/h4-5,10,14,16,27,31H,2-3,7-9,11-13H2,1H3
InChIKeyIDWXOHYGOQIOLB-UHFFFAOYSA-N
MW564.09 g/mol
LogP2.89
Rot. Bonds6

About 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile

3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile (PubChem CID 22711359) has the molecular formula C24H26ClN5O5S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile
PubChem CID22711359
Molecular FormulaC24H26ClN5O5S2
Molecular Weight564.09 g/mol
Exact Mass563.11
IUPAC Name3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile
SMILESCC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CO)CC3CCC#N)oc2CN1
InChIInChI=1S/C24H26ClN5O5S2/c1-14-9-19-20(11-27-14)35-22(28-19)23(32)30-8-7-29(12-16(30)3-2-6-26)37(33,34)24-18(13-31)17-5-4-15(25)10-21(17)36-24/h4-5,10,14,16,27,31H,2-3,7-9,11-13H2,1H3
InChIKeyIDWXOHYGOQIOLB-UHFFFAOYSA-N
XLogP2.89
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile with MolForge

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Related Compounds

2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide
CID 22711276
2-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide
CID 22710269
3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one
CID 136641850
2-[4-[[6-chloro-3-(cyanomethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide
CID 139897888
2-[5-chloro-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]sulfonyl-1H-indol-3-yl]acetonitrile
CID 22711181
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 22710399
3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile
CID 22710533
2-[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide
CID 22710101
[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)ethyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
CID 91469079
3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 22711377
N-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]cyclopropanecarboxamide
CID 22710411
3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile
CID 22709985

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile?
The IUPAC name of 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile (CID 22711359) is 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile?
The canonical SMILES for 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile is CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CO)CC3CCC#N)oc2CN1.
What is the InChIKey of 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile?
The InChIKey is IDWXOHYGOQIOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O5S2/c1-14-9-19-20(11-27-14)35-22(28-19)23(32)30-8-7-29(12-16(30)3-2-6-26)37(33,34)24-18(13-31)17-5-4-15(25)10-21(17)36-24/h4-5,10,14,16,27,31H,2-3,7-9,11-13H2,1H3.
What are the key properties of 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile?
3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile has a molecular weight of 564.09 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-chloro-3-(hydroxymethyl)-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile is sourced from PubChem (CID 22711359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).