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

C22H26ClN5O3S2 — CID 22711289

IUPAC[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone
SMILESCN1CCCCC1c1cnc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)s1
InChIInChI=1S/C22H26ClN5O3S2/c1-26-7-3-2-4-18(26)19-14-24-21(32-19)22(29)27-8-10-28(11-9-27)33(30,31)20-13-15-12-16(23)5-6-17(15)25-20/h5-6,12-14,18,25H,2-4,7-11H2,1H3
InChIKeySPCNKLAJFQETJI-UHFFFAOYSA-N
MW508.07 g/mol
LogP3.58
Rot. Bonds4

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

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone (PubChem CID 22711289) has the molecular formula C22H26ClN5O3S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone
PubChem CID22711289
Molecular FormulaC22H26ClN5O3S2
Molecular Weight508.07 g/mol
Exact Mass507.12
IUPAC Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone
SMILESCN1CCCCC1c1cnc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)s1
InChIInChI=1S/C22H26ClN5O3S2/c1-26-7-3-2-4-18(26)19-14-24-21(32-19)22(29)27-8-10-28(11-9-27)33(30,31)20-13-15-12-16(23)5-6-17(15)25-20/h5-6,12-14,18,25H,2-4,7-11H2,1H3
InChIKeySPCNKLAJFQETJI-UHFFFAOYSA-N
XLogP3.58
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.07
LogP ≤ 53.58
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-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone
CID 22710388
[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]-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 22710734
[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
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
tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate
CID 22710672
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
CID 22709836
2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide
CID 22710495
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
tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
CID 22710945

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone?
The IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone (CID 22711289) is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone?
The canonical SMILES for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone is CN1CCCCC1c1cnc(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-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone?
The InChIKey is SPCNKLAJFQETJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S2/c1-26-7-3-2-4-18(26)19-14-24-21(32-19)22(29)27-8-10-28(11-9-27)33(30,31)20-13-15-12-16(23)5-6-17(15)25-20/h5-6,12-14,18,25H,2-4,7-11H2,1H3.
What are the key properties of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone?
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone has a molecular weight of 508.07 g/mol, XLogP of 3.58, 4 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-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 22711289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).