methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline

C23H31N5OS2 — CID 145097074

IUPACmethanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline
SMILESCS.Nc1cccc(-c2cc3cc(CN4CCNCC4)sc3c(N3CCOCC3)n2)c1
InChIInChI=1S/C22H27N5OS.CH4S/c23-18-3-1-2-16(12-18)20-14-17-13-19(15-26-6-4-24-5-7-26)29-21(17)22(25-20)27-8-10-28-11-9-27;1-2/h1-3,12-14,24H,4-11,15,23H2;2H,1H3
InChIKeyDOUROWTWBDUGIX-UHFFFAOYSA-N
MW457.67 g/mol
LogP3.33
Rot. Bonds4

About methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline

methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline (PubChem CID 145097074) has the molecular formula C23H31N5OS2 and a molecular weight of 457.67 g/mol. Its IUPAC name is methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline.

Molecular Properties

Compound Namemethanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline
PubChem CID145097074
Molecular FormulaC23H31N5OS2
Molecular Weight457.67 g/mol
Exact Mass457.20
IUPAC Namemethanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline
SMILESCS.Nc1cccc(-c2cc3cc(CN4CCNCC4)sc3c(N3CCOCC3)n2)c1
InChIInChI=1S/C22H27N5OS.CH4S/c23-18-3-1-2-16(12-18)20-14-17-13-19(15-26-6-4-24-5-7-26)29-21(17)22(25-20)27-8-10-28-11-9-27;1-2/h1-3,12-14,24H,4-11,15,23H2;2H,1H3
InChIKeyDOUROWTWBDUGIX-UHFFFAOYSA-N
XLogP3.33
TPSA66.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-7-yl]morpholine
CID 121395999
3-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]phenol;hydrochloride
CID 67054453
[2-(piperazin-1-ylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117183148
4-[2-(5-fluoro-1H-indol-4-yl)-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24937384
4-[2-(6-fluoro-1H-indol-4-yl)-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24937383
5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile
CID 66934265
6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 118234761
4-[2-(1H-indol-4-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 24938019
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663
2-[[5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]amino]ethanol
CID 66934280
1-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-ol;4-methylmorpholine
CID 69395746
5-[4-morpholin-4-yl-2-(piperazin-1-ylmethyl)pyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
CID 67294692

Frequently Asked Questions

What is the IUPAC name of methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline?
The IUPAC name of methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline (CID 145097074) is methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline.
What is the SMILES notation for methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline?
The canonical SMILES for methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline is CS.Nc1cccc(-c2cc3cc(CN4CCNCC4)sc3c(N3CCOCC3)n2)c1.
What is the InChIKey of methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline?
The InChIKey is DOUROWTWBDUGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS.CH4S/c23-18-3-1-2-16(12-18)20-14-17-13-19(15-26-6-4-24-5-7-26)29-21(17)22(25-20)27-8-10-28-11-9-27;1-2/h1-3,12-14,24H,4-11,15,23H2;2H,1H3.
What are the key properties of methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline?
methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline has a molecular weight of 457.67 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;3-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-5-yl]aniline is sourced from PubChem (CID 145097074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).