N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine

C21H24N4S2 — CID 58628055

IUPACN-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(NCCc3ccc(NC4=NC(C)(C)CS4)cc3)nc12
InChIInChI=1S/C21H24N4S2/c1-14-5-4-6-17-18(14)24-19(27-17)22-12-11-15-7-9-16(10-8-15)23-20-25-21(2,3)13-26-20/h4-10H,11-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyWHXGIWZBOXUWEO-UHFFFAOYSA-N
MW396.59 g/mol
LogP5.55
Rot. Bonds5

About N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine

N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine (PubChem CID 58628055) has the molecular formula C21H24N4S2 and a molecular weight of 396.59 g/mol. Its IUPAC name is N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine
PubChem CID58628055
Molecular FormulaC21H24N4S2
Molecular Weight396.59 g/mol
Exact Mass396.14
IUPAC NameN-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(NCCc3ccc(NC4=NC(C)(C)CS4)cc3)nc12
InChIInChI=1S/C21H24N4S2/c1-14-5-4-6-17-18(14)24-19(27-17)22-12-11-15-7-9-16(10-8-15)23-20-25-21(2,3)13-26-20/h4-10H,11-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyWHXGIWZBOXUWEO-UHFFFAOYSA-N
XLogP5.55
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine (CID 58628055) is N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine is Cc1cccc2sc(NCCc3ccc(NC4=NC(C)(C)CS4)cc3)nc12.
What is the InChIKey of N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine?
The InChIKey is WHXGIWZBOXUWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S2/c1-14-5-4-6-17-18(14)24-19(27-17)22-12-11-15-7-9-16(10-8-15)23-20-25-21(2,3)13-26-20/h4-10H,11-13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine?
N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine has a molecular weight of 396.59 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58628055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).