[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone

C24H28ClN5O3S2 — CID 24981281

IUPAC[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESCc1sc2ncnc(N3CCC(C(=O)N4CCN(S(=O)(=O)c5cccc(Cl)c5)CC4)CC3)c2c1C
InChIInChI=1S/C24H28ClN5O3S2/c1-16-17(2)34-23-21(16)22(26-15-27-23)28-8-6-18(7-9-28)24(31)29-10-12-30(13-11-29)35(32,33)20-5-3-4-19(25)14-20/h3-5,14-15,18H,6-13H2,1-2H3
InChIKeyDDLOXRPQVPUZKV-UHFFFAOYSA-N
MW534.11 g/mol
LogP3.71
Rot. Bonds4

About [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone

[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 24981281) has the molecular formula C24H28ClN5O3S2 and a molecular weight of 534.11 g/mol. Its IUPAC name is [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID24981281
Molecular FormulaC24H28ClN5O3S2
Molecular Weight534.11 g/mol
Exact Mass533.13
IUPAC Name[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESCc1sc2ncnc(N3CCC(C(=O)N4CCN(S(=O)(=O)c5cccc(Cl)c5)CC4)CC3)c2c1C
InChIInChI=1S/C24H28ClN5O3S2/c1-16-17(2)34-23-21(16)22(26-15-27-23)28-8-6-18(7-9-28)24(31)29-10-12-30(13-11-29)35(32,33)20-5-3-4-19(25)14-20/h3-5,14-15,18H,6-13H2,1-2H3
InChIKeyDDLOXRPQVPUZKV-UHFFFAOYSA-N
XLogP3.71
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.11
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 112830458
1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride
CID 119417339
4-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 18190429
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1276160
[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(7-methyl-2,3-dihydroindol-1-yl)methanone
CID 112835735
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)piperidine-4-carboxamide
CID 55661621
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methyl-N-phenylpiperidine-4-carboxamide
CID 41466549
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30274478
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone (CID 24981281) is [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone is Cc1sc2ncnc(N3CCC(C(=O)N4CCN(S(=O)(=O)c5cccc(Cl)c5)CC4)CC3)c2c1C.
What is the InChIKey of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is DDLOXRPQVPUZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3S2/c1-16-17(2)34-23-21(16)22(26-15-27-23)28-8-6-18(7-9-28)24(31)29-10-12-30(13-11-29)35(32,33)20-5-3-4-19(25)14-20/h3-5,14-15,18H,6-13H2,1-2H3.
What are the key properties of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 534.11 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 24981281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).