[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone

C23H25ClN4O3S2 — CID 3612823

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1
InChIInChI=1S/C23H25ClN4O3S2/c1-15-2-5-17(24)12-20(15)27-8-10-28(11-9-27)22(29)16-3-6-18(7-4-16)25-23-26-19-13-33(30,31)14-21(19)32-23/h2-7,12,19,21H,8-11,13-14H2,1H3,(H,25,26)
InChIKeyIITQXXZVXDRKFP-UHFFFAOYSA-N
MW505.07 g/mol
LogP3.29
Rot. Bonds3

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone (PubChem CID 3612823) has the molecular formula C23H25ClN4O3S2 and a molecular weight of 505.07 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
PubChem CID3612823
Molecular FormulaC23H25ClN4O3S2
Molecular Weight505.07 g/mol
Exact Mass504.11
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1
InChIInChI=1S/C23H25ClN4O3S2/c1-15-2-5-17(24)12-20(15)27-8-10-28(11-9-27)22(29)16-3-6-18(7-4-16)25-23-26-19-13-33(30,31)14-21(19)32-23/h2-7,12,19,21H,8-11,13-14H2,1H3,(H,25,26)
InChIKeyIITQXXZVXDRKFP-UHFFFAOYSA-N
XLogP3.29
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.07
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone with MolForge

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Related Compounds

ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 6591890
[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 4178598
[3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chlorophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 29098128
[3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-methylphenyl]-[4-[(2S)-pentan-2-yl]piperazin-1-yl]methanone
CID 124770213
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236
N-(3-chloro-4-methoxyphenyl)-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 46369243
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
CID 6621295
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
(3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2053233
N-cyclopropyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylbenzamide
CID 46258588
3H-benzimidazol-5-yl-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 2472782

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone (CID 3612823) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
The InChIKey is IITQXXZVXDRKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S2/c1-15-2-5-17(24)12-20(15)27-8-10-28(11-9-27)22(29)16-3-6-18(7-4-16)25-23-26-19-13-33(30,31)14-21(19)32-23/h2-7,12,19,21H,8-11,13-14H2,1H3,(H,25,26).
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone has a molecular weight of 505.07 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone is sourced from PubChem (CID 3612823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).