N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline

C25H23ClN4S2 — CID 144621361

IUPACN-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
SMILESCc1ccc(NSc2ccc(N3CCCNS3)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H23ClN4S2/c1-17-7-8-19(15-22(17)25-21-6-3-2-5-18(21)11-13-27-25)29-31-24-10-9-20(16-23(24)26)30-14-4-12-28-32-30/h2-3,5-11,13,15-16,28-29H,4,12,14H2,1H3
InChIKeyIYGZDLSVOINUAG-UHFFFAOYSA-N
MW479.07 g/mol
LogP7.35
Rot. Bonds5

About N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline

N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline (PubChem CID 144621361) has the molecular formula C25H23ClN4S2 and a molecular weight of 479.07 g/mol. Its IUPAC name is N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline.

Molecular Properties

Compound NameN-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
PubChem CID144621361
Molecular FormulaC25H23ClN4S2
Molecular Weight479.07 g/mol
Exact Mass478.11
IUPAC NameN-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
SMILESCc1ccc(NSc2ccc(N3CCCNS3)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H23ClN4S2/c1-17-7-8-19(15-22(17)25-21-6-3-2-5-18(21)11-13-27-25)29-31-24-10-9-20(16-23(24)26)30-14-4-12-28-32-30/h2-3,5-11,13,15-16,28-29H,4,12,14H2,1H3
InChIKeyIYGZDLSVOINUAG-UHFFFAOYSA-N
XLogP7.35
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.07
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144620827
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane
CID 144620826
4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline
CID 144621387
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
4-methyl-3-quinolin-2-yl-N-[4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanylaniline
CID 144620766
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide
CID 144621827
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621463
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
CID 144621442
N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
CID 144621779
butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide
CID 144621480
4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130060
N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
CID 70933654

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline?
The IUPAC name of N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline (CID 144621361) is N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline.
What is the SMILES notation for N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline?
The canonical SMILES for N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline is Cc1ccc(NSc2ccc(N3CCCNS3)cc2Cl)cc1-c1nccc2ccccc12.
What is the InChIKey of N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline?
The InChIKey is IYGZDLSVOINUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4S2/c1-17-7-8-19(15-22(17)25-21-6-3-2-5-18(21)11-13-27-25)29-31-24-10-9-20(16-23(24)26)30-14-4-12-28-32-30/h2-3,5-11,13,15-16,28-29H,4,12,14H2,1H3.
What are the key properties of N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline?
N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline has a molecular weight of 479.07 g/mol, XLogP of 7.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline is sourced from PubChem (CID 144621361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).