[4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone

C20H21ClN4O3S3 — CID 22710957

IUPAC[4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
SMILESCC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5s4)CC3)sc2CN1
InChIInChI=1S/C20H21ClN4O3S3/c1-12-8-15-17(11-22-12)30-19(23-15)20(26)24-4-6-25(7-5-24)31(27,28)18-10-13-9-14(21)2-3-16(13)29-18/h2-3,9-10,12,22H,4-8,11H2,1H3
InChIKeyLAIDDWRTUBXNSZ-UHFFFAOYSA-N
MW497.07 g/mol
LogP3.19
Rot. Bonds3

About [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone

[4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone (PubChem CID 22710957) has the molecular formula C20H21ClN4O3S3 and a molecular weight of 497.07 g/mol. Its IUPAC name is [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
PubChem CID22710957
Molecular FormulaC20H21ClN4O3S3
Molecular Weight497.07 g/mol
Exact Mass496.05
IUPAC Name[4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
SMILESCC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5s4)CC3)sc2CN1
InChIInChI=1S/C20H21ClN4O3S3/c1-12-8-15-17(11-22-12)30-19(23-15)20(26)24-4-6-25(7-5-24)31(27,28)18-10-13-9-14(21)2-3-16(13)29-18/h2-3,9-10,12,22H,4-8,11H2,1H3
InChIKeyLAIDDWRTUBXNSZ-UHFFFAOYSA-N
XLogP3.19
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.07
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone with MolForge

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Related Compounds

tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
CID 22711303
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
[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-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide
CID 22710495
(6-amino-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
CID 22710061
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
2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid
CID 22709879
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone;hydrochloride
CID 11272253
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-5-oxido-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
CID 22711230
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]acetamide;hydrochloride
CID 22711195

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone?
The IUPAC name of [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone (CID 22710957) is [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone is CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5s4)CC3)sc2CN1.
What is the InChIKey of [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone?
The InChIKey is LAIDDWRTUBXNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S3/c1-12-8-15-17(11-22-12)30-19(23-15)20(26)24-4-6-25(7-5-24)31(27,28)18-10-13-9-14(21)2-3-16(13)29-18/h2-3,9-10,12,22H,4-8,11H2,1H3.
What are the key properties of [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone?
[4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone has a molecular weight of 497.07 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone is sourced from PubChem (CID 22710957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).