[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

C21H22ClN5O3S2 — CID 29098128

IUPAC[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
SMILESO=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H22ClN5O3S2/c22-15-5-4-14(11-16(15)24-21-25-17-12-32(29,30)13-18(17)31-21)20(28)27-9-7-26(8-10-27)19-3-1-2-6-23-19/h1-6,11,17-18H,7-10,12-13H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyAPGYWENGIMQFNZ-ZWKOTPCHSA-N
MW492.03 g/mol
LogP2.38
Rot. Bonds3

About [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

[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 (PubChem CID 29098128) has the molecular formula C21H22ClN5O3S2 and a molecular weight of 492.03 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID29098128
Molecular FormulaC21H22ClN5O3S2
Molecular Weight492.03 g/mol
Exact Mass491.09
IUPAC Name[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
SMILESO=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H22ClN5O3S2/c22-15-5-4-14(11-16(15)24-21-25-17-12-32(29,30)13-18(17)31-21)20(28)27-9-7-26(8-10-27)19-3-1-2-6-23-19/h1-6,11,17-18H,7-10,12-13H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyAPGYWENGIMQFNZ-ZWKOTPCHSA-N
XLogP2.38
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 4180498
[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20874977
[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone
CID 20875070
4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 4178607
[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2141241
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
[4-(2-chloroanilino)-2-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109216233
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
(4-chlorothiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854869

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [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?
The InChIKey is APGYWENGIMQFNZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22ClN5O3S2/c22-15-5-4-14(11-16(15)24-21-25-17-12-32(29,30)13-18(17)31-21)20(28)27-9-7-26(8-10-27)19-3-1-2-6-23-19/h1-6,11,17-18H,7-10,12-13H2,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 492.03 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 29098128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).