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

C25H30ClN5O5S3 — CID 22710269

IUPAC2-[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
SMILESCC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CO)CC3CC(=O)N(C)C)sc2CN1
InChIInChI=1S/C25H30ClN5O5S3/c1-14-8-19-21(11-27-14)37-23(28-19)24(34)31-7-6-30(12-16(31)10-22(33)29(2)3)39(35,36)25-18(13-32)17-5-4-15(26)9-20(17)38-25/h4-5,9,14,16,27,32H,6-8,10-13H2,1-3H3
InChIKeyGMAKOUJVLZYJDT-UHFFFAOYSA-N
MW612.20 g/mol
LogP2.53
Rot. Bonds6

About 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

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 (PubChem CID 22710269) has the molecular formula C25H30ClN5O5S3 and a molecular weight of 612.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID22710269
Molecular FormulaC25H30ClN5O5S3
Molecular Weight612.20 g/mol
Exact Mass611.11
IUPAC Name2-[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
SMILESCC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CO)CC3CC(=O)N(C)C)sc2CN1
InChIInChI=1S/C25H30ClN5O5S3/c1-14-8-19-21(11-27-14)37-23(28-19)24(34)31-7-6-30(12-16(31)10-22(33)29(2)3)39(35,36)25-18(13-32)17-5-4-15(26)9-20(17)38-25/h4-5,9,14,16,27,32H,6-8,10-13H2,1-3H3
InChIKeyGMAKOUJVLZYJDT-UHFFFAOYSA-N
XLogP2.53
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.20
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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-[(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]acetamide;hydrochloride
CID 22711195
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-(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
[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
2-[4-[(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]-1-morpholin-4-ylethanone;hydrochloride
CID 22710722
2-[4-[(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]-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 22709941
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
tert-butyl N-[2-[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]ethylsulfonyl]carbamate
CID 22709796
5-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]-3H-1,3,4-oxadiazol-2-one
CID 22711443
2-[4-[(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]-N-(furan-2-ylmethyl)acetamide;hydrochloride
CID 22710138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CO)CC3CC(=O)N(C)C)sc2CN1.
What is the InChIKey of 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?
The InChIKey is GMAKOUJVLZYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O5S3/c1-14-8-19-21(11-27-14)37-23(28-19)24(34)31-7-6-30(12-16(31)10-22(33)29(2)3)39(35,36)25-18(13-32)17-5-4-15(26)9-20(17)38-25/h4-5,9,14,16,27,32H,6-8,10-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 612.20 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22710269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).