10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine

C26H36N4S — CID 127029435

IUPAC10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine
SMILESc1ccc2c(c1)Sc1cccnc1N2CCCCCCN1CCC(N2CCCC2)CC1
InChIInChI=1S/C26H36N4S/c1(5-16-28-20-13-22(14-21-28)29-17-7-8-18-29)2-6-19-30-23-10-3-4-11-24(23)31-25-12-9-15-27-26(25)30/h3-4,9-12,15,22H,1-2,5-8,13-14,16-21H2
InChIKeyMCLOERVVCNFRGV-UHFFFAOYSA-N
MW436.67 g/mol
LogP5.80
Rot. Bonds8

About 10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine

10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine (PubChem CID 127029435) has the molecular formula C26H36N4S and a molecular weight of 436.67 g/mol. Its IUPAC name is 10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine.

Molecular Properties

Compound Name10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine
PubChem CID127029435
Molecular FormulaC26H36N4S
Molecular Weight436.67 g/mol
Exact Mass436.27
IUPAC Name10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine
SMILESc1ccc2c(c1)Sc1cccnc1N2CCCCCCN1CCC(N2CCCC2)CC1
InChIInChI=1S/C26H36N4S/c1(5-16-28-20-13-22(14-21-28)29-17-7-8-18-29)2-6-19-30-23-10-3-4-11-24(23)31-25-12-9-15-27-26(25)30/h3-4,9-12,15,22H,1-2,5-8,13-14,16-21H2
InChIKeyMCLOERVVCNFRGV-UHFFFAOYSA-N
XLogP5.80
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810
2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251866
4-[1-[4-(2-methylphenothiazin-10-yl)butyl]piperidin-4-yl]morpholine
CID 135264183
1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631133
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 110175025
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860
4-[1-[3-(3-methylphenothiazin-10-yl)propyl]piperidin-4-yl]morpholine
CID 135264198
dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631134
3-chloro-10-(2-piperidin-1-ylethyl)pyrido[3,2-b][1,4]benzothiazine
CID 110175027

Frequently Asked Questions

What is the IUPAC name of 10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine?
The IUPAC name of 10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine (CID 127029435) is 10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine.
What is the SMILES notation for 10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine?
The canonical SMILES for 10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine is c1ccc2c(c1)Sc1cccnc1N2CCCCCCN1CCC(N2CCCC2)CC1.
What is the InChIKey of 10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine?
The InChIKey is MCLOERVVCNFRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4S/c1(5-16-28-20-13-22(14-21-28)29-17-7-8-18-29)2-6-19-30-23-10-3-4-11-24(23)31-25-12-9-15-27-26(25)30/h3-4,9-12,15,22H,1-2,5-8,13-14,16-21H2.
What are the key properties of 10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine?
10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine has a molecular weight of 436.67 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine is sourced from PubChem (CID 127029435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).