[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione

C20H22ClN5O3S2 — CID 139897470

IUPAC[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione
SMILESCN1CCc2nc(C(=S)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)oc2C1
InChIInChI=1S/C20H22ClN5O3S2/c1-24-5-4-16-17(12-24)29-19(23-16)20(30)25-6-8-26(9-7-25)31(27,28)18-11-13-10-14(21)2-3-15(13)22-18/h2-3,10-11,22H,4-9,12H2,1H3
InChIKeySGHNWHCVMGYDFN-UHFFFAOYSA-N
MW480.02 g/mol
LogP2.48
Rot. Bonds3

About [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione (PubChem CID 139897470) has the molecular formula C20H22ClN5O3S2 and a molecular weight of 480.02 g/mol. Its IUPAC name is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione.

Molecular Properties

Compound Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione
PubChem CID139897470
Molecular FormulaC20H22ClN5O3S2
Molecular Weight480.02 g/mol
Exact Mass479.09
IUPAC Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione
SMILESCN1CCc2nc(C(=S)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)oc2C1
InChIInChI=1S/C20H22ClN5O3S2/c1-24-5-4-16-17(12-24)29-19(23-16)20(30)25-6-8-26(9-7-25)31(27,28)18-11-13-10-14(21)2-3-15(13)22-18/h2-3,10-11,22H,4-9,12H2,1H3
InChIKeySGHNWHCVMGYDFN-UHFFFAOYSA-N
XLogP2.48
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione with MolForge

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Related Compounds

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 139897535
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
CID 139897694
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone
CID 139898155
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
CID 139897988
N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68909270
N-[(1S,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68907992
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide
CID 22710629
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
CID 139897092
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-ethylpiperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 22710399
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone
CID 22710388
1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]pyrrolidine-2,5-dione
CID 139898071
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methanone
CID 22709889

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione?
The IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione (CID 139897470) is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione.
What is the SMILES notation for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione?
The canonical SMILES for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione is CN1CCc2nc(C(=S)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)oc2C1.
What is the InChIKey of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione?
The InChIKey is SGHNWHCVMGYDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S2/c1-24-5-4-16-17(12-24)29-19(23-16)20(30)25-6-8-26(9-7-25)31(27,28)18-11-13-10-14(21)2-3-15(13)22-18/h2-3,10-11,22H,4-9,12H2,1H3.
What are the key properties of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione?
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione has a molecular weight of 480.02 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione is sourced from PubChem (CID 139897470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).