N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine

C22H23N5O2S — CID 155799636

IUPACN-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1nc2ccccc2nc1N1CCC(N(C)C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C22H23N5O2S/c1-15-21(24-19-9-5-4-8-18(19)23-15)27-13-11-16(12-14-27)26(2)22-17-7-3-6-10-20(17)30(28,29)25-22/h3-10,16H,11-14H2,1-2H3
InChIKeyCRTXNPIJUIKSIP-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.99
Rot. Bonds2

About N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine

N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 155799636) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID155799636
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1nc2ccccc2nc1N1CCC(N(C)C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C22H23N5O2S/c1-15-21(24-19-9-5-4-8-18(19)23-15)27-13-11-16(12-14-27)26(2)22-17-7-3-6-10-20(17)30(28,29)25-22/h3-10,16H,11-14H2,1-2H3
InChIKeyCRTXNPIJUIKSIP-UHFFFAOYSA-N
XLogP2.99
TPSA78.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 155799636) is N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine is Cc1nc2ccccc2nc1N1CCC(N(C)C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is CRTXNPIJUIKSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-21(24-19-9-5-4-8-18(19)23-15)27-13-11-16(12-14-27)26(2)22-17-7-3-6-10-20(17)30(28,29)25-22/h3-10,16H,11-14H2,1-2H3.
What are the key properties of N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 421.53 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 155799636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).