N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C22H24N4S2 — CID 58627877

IUPACN-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCC(C)(C)c1csc(Nc2ccc(CCNc3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C22H24N4S2/c1-22(2,3)19-14-27-21(26-19)24-16-10-8-15(9-11-16)12-13-23-20-25-17-6-4-5-7-18(17)28-20/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMZDNIVMGKPWPSA-UHFFFAOYSA-N
MW408.60 g/mol
LogP6.45
Rot. Bonds6

About N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 58627877) has the molecular formula C22H24N4S2 and a molecular weight of 408.60 g/mol. Its IUPAC name is N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
PubChem CID58627877
Molecular FormulaC22H24N4S2
Molecular Weight408.60 g/mol
Exact Mass408.14
IUPAC NameN-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCC(C)(C)c1csc(Nc2ccc(CCNc3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C22H24N4S2/c1-22(2,3)19-14-27-21(26-19)24-16-10-8-15(9-11-16)12-13-23-20-25-17-6-4-5-7-18(17)28-20/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMZDNIVMGKPWPSA-UHFFFAOYSA-N
XLogP6.45
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 56.45
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-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 58627877) is N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is CC(C)(C)c1csc(Nc2ccc(CCNc3nc4ccccc4s3)cc2)n1.
What is the InChIKey of N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is MZDNIVMGKPWPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S2/c1-22(2,3)19-14-27-21(26-19)24-16-10-8-15(9-11-16)12-13-23-20-25-17-6-4-5-7-18(17)28-20/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 408.60 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58627877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).