N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine

C21H22N6S2 — CID 142338340

IUPACN-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine
SMILESCNc1nc2ccc(CNc3cncc(-c4cccc(CNSC)c4)n3)cc2s1
InChIInChI=1S/C21H22N6S2/c1-22-21-27-17-7-6-15(9-19(17)29-21)10-24-20-13-23-12-18(26-20)16-5-3-4-14(8-16)11-25-28-2/h3-9,12-13,25H,10-11H2,1-2H3,(H,22,27)(H,24,26)
InChIKeyMJJMLSPBFYPGJY-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.77
Rot. Bonds8

About N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine

N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine (PubChem CID 142338340) has the molecular formula C21H22N6S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine
PubChem CID142338340
Molecular FormulaC21H22N6S2
Molecular Weight422.58 g/mol
Exact Mass422.13
IUPAC NameN-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine
SMILESCNc1nc2ccc(CNc3cncc(-c4cccc(CNSC)c4)n3)cc2s1
InChIInChI=1S/C21H22N6S2/c1-22-21-27-17-7-6-15(9-19(17)29-21)10-24-20-13-23-12-18(26-20)16-5-3-4-14(8-16)11-25-28-2/h3-9,12-13,25H,10-11H2,1-2H3,(H,22,27)(H,24,26)
InChIKeyMJJMLSPBFYPGJY-UHFFFAOYSA-N
XLogP4.77
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine (CID 142338340) is N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine is CNc1nc2ccc(CNc3cncc(-c4cccc(CNSC)c4)n3)cc2s1.
What is the InChIKey of N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is MJJMLSPBFYPGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S2/c1-22-21-27-17-7-6-15(9-19(17)29-21)10-24-20-13-23-12-18(26-20)16-5-3-4-14(8-16)11-25-28-2/h3-9,12-13,25H,10-11H2,1-2H3,(H,22,27)(H,24,26).
What are the key properties of N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine?
N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 422.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[[[6-[3-[(methylsulfanylamino)methyl]phenyl]pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 142338340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).