[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone

C21H26ClN5O3S2 — CID 22710388

IUPAC[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone
SMILESCN(C)CCCc1cnc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)s1
InChIInChI=1S/C21H26ClN5O3S2/c1-25(2)7-3-4-17-14-23-20(31-17)21(28)26-8-10-27(11-9-26)32(29,30)19-13-15-12-16(22)5-6-18(15)24-19/h5-6,12-14,24H,3-4,7-11H2,1-2H3
InChIKeyAYMTWXRHOAHYGT-UHFFFAOYSA-N
MW496.06 g/mol
LogP2.92
Rot. Bonds7

About [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone (PubChem CID 22710388) has the molecular formula C21H26ClN5O3S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone
PubChem CID22710388
Molecular FormulaC21H26ClN5O3S2
Molecular Weight496.06 g/mol
Exact Mass495.12
IUPAC Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone
SMILESCN(C)CCCc1cnc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)s1
InChIInChI=1S/C21H26ClN5O3S2/c1-25(2)7-3-4-17-14-23-20(31-17)21(28)26-8-10-27(11-9-26)32(29,30)19-13-15-12-16(22)5-6-18(15)24-19/h5-6,12-14,24H,3-4,7-11H2,1-2H3
InChIKeyAYMTWXRHOAHYGT-UHFFFAOYSA-N
XLogP2.92
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methanone
CID 22709889
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone
CID 22711289
[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]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]-(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]-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 22710734
tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
CID 139897752
[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
tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate
CID 22710672
6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl-[4-[[5-(2-trimethylsilylethynyl)-1H-indol-2-yl]sulfonyl]piperazin-1-yl]methanone
CID 139897169
2-[[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid;hydroiodide
CID 173223482
2-[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]-N,N-dimethylacetamide;hydrochloride
CID 139897658

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone?
The IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone (CID 22710388) is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone?
The canonical SMILES for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone is CN(C)CCCc1cnc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)s1.
What is the InChIKey of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone?
The InChIKey is AYMTWXRHOAHYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S2/c1-25(2)7-3-4-17-14-23-20(31-17)21(28)26-8-10-27(11-9-26)32(29,30)19-13-15-12-16(22)5-6-18(15)24-19/h5-6,12-14,24H,3-4,7-11H2,1-2H3.
What are the key properties of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone?
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone has a molecular weight of 496.06 g/mol, XLogP of 2.92, 7 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-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 22710388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).