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

C26H29ClN6O5S2 — CID 139897888

IUPAC2-[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
SMILESCN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CC#N)CC3CC(=O)N(C)C)oc2C1
InChIInChI=1S/C26H29ClN6O5S2/c1-30(2)23(34)13-17-14-32(10-11-33(17)25(35)24-29-20-7-9-31(3)15-21(20)38-24)40(36,37)26-19(6-8-28)18-5-4-16(27)12-22(18)39-26/h4-5,12,17H,6-7,9-11,13-15H2,1-3H3
InChIKeyMSWPIJPYPFJTRO-UHFFFAOYSA-N
MW605.14 g/mol
LogP2.59
Rot. Bonds6

About 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

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 (PubChem CID 139897888) has the molecular formula C26H29ClN6O5S2 and a molecular weight of 605.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139897888
Molecular FormulaC26H29ClN6O5S2
Molecular Weight605.14 g/mol
Exact Mass604.13
IUPAC Name2-[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
SMILESCN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CC#N)CC3CC(=O)N(C)C)oc2C1
InChIInChI=1S/C26H29ClN6O5S2/c1-30(2)23(34)13-17-14-32(10-11-33(17)25(35)24-29-20-7-9-31(3)15-21(20)38-24)40(36,37)26-19(6-8-28)18-5-4-16(27)12-22(18)39-26/h4-5,12,17H,6-7,9-11,13-15H2,1-3H3
InChIKeyMSWPIJPYPFJTRO-UHFFFAOYSA-N
XLogP2.59
TPSA131.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.14
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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
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
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
2-[4-(5-chloro-1-hydroxyindol-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
CID 139898109
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide;hydrochloride
CID 139897658
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
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
2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 139897111
N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide
CID 139897879
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 139897535
[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
CID 139897799
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 139897846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CC#N)CC3CC(=O)N(C)C)oc2C1.
What is the InChIKey of 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?
The InChIKey is MSWPIJPYPFJTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O5S2/c1-30(2)23(34)13-17-14-32(10-11-33(17)25(35)24-29-20-7-9-31(3)15-21(20)38-24)40(36,37)26-19(6-8-28)18-5-4-16(27)12-22(18)39-26/h4-5,12,17H,6-7,9-11,13-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 605.14 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139897888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).