1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol

C22H27ClN4O3S2 — CID 68676529

IUPAC1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol
SMILESO=S1(=O)CCC(Cn2cc(-c3nsc(CN4CCC(O)CC4)n3)c3cccc(Cl)c32)CC1
InChIInChI=1S/C22H27ClN4O3S2/c23-19-3-1-2-17-18(13-27(21(17)19)12-15-6-10-32(29,30)11-7-15)22-24-20(31-25-22)14-26-8-4-16(28)5-9-26/h1-3,13,15-16,28H,4-12,14H2
InChIKeyDRPSFBQQUANHMF-UHFFFAOYSA-N
MW495.07 g/mol
LogP3.59
Rot. Bonds5

About 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol

1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol (PubChem CID 68676529) has the molecular formula C22H27ClN4O3S2 and a molecular weight of 495.07 g/mol. Its IUPAC name is 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol
PubChem CID68676529
Molecular FormulaC22H27ClN4O3S2
Molecular Weight495.07 g/mol
Exact Mass494.12
IUPAC Name1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol
SMILESO=S1(=O)CCC(Cn2cc(-c3nsc(CN4CCC(O)CC4)n3)c3cccc(Cl)c32)CC1
InChIInChI=1S/C22H27ClN4O3S2/c23-19-3-1-2-17-18(13-27(21(17)19)12-15-6-10-32(29,30)11-7-15)22-24-20(31-25-22)14-26-8-4-16(28)5-9-26/h1-3,13,15-16,28H,4-12,14H2
InChIKeyDRPSFBQQUANHMF-UHFFFAOYSA-N
XLogP3.59
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol with MolForge

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Related Compounds

[1-[[5-[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methanol
CID 58854668
4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one
CID 140512708
3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 68536644
7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid
CID 68674009
2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
CID 68536692
[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 69490579
8-(2-chlorophenyl)-6-(cyclopropylmethyl)-1,6-naphthyridin-5-one
CID 67695813
2-[4-[[3-[2-[1-(oxan-4-ylmethyl)indol-3-yl]ethyl]-1,2,4-thiadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 89437616
methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate
CID 68700705
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
N-[(1R)-1-(2-chlorophenyl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 95198420
7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine
CID 43662181

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol (CID 68676529) is 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol is O=S1(=O)CCC(Cn2cc(-c3nsc(CN4CCC(O)CC4)n3)c3cccc(Cl)c32)CC1.
What is the InChIKey of 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol?
The InChIKey is DRPSFBQQUANHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S2/c23-19-3-1-2-17-18(13-27(21(17)19)12-15-6-10-32(29,30)11-7-15)22-24-20(31-25-22)14-26-8-4-16(28)5-9-26/h1-3,13,15-16,28H,4-12,14H2.
What are the key properties of 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol?
1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol has a molecular weight of 495.07 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 68676529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).