N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C20H22N4S2 — CID 46879650

IUPACN-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCC[C@@H]1CSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIInChI=1S/C20H22N4S2/c1-2-15-13-25-20(22-15)23-16-9-7-14(8-10-16)11-12-21-19-24-17-5-3-4-6-18(17)26-19/h3-10,15H,2,11-13H2,1H3,(H,21,24)(H,22,23)/t15-/m1/s1
InChIKeySXSKYPFRCBEHPK-OAHLLOKOSA-N
MW382.56 g/mol
LogP5.24
Rot. Bonds6

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

N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 46879650) has the molecular formula C20H22N4S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
PubChem CID46879650
Molecular FormulaC20H22N4S2
Molecular Weight382.56 g/mol
Exact Mass382.13
IUPAC NameN-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCC[C@@H]1CSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIInChI=1S/C20H22N4S2/c1-2-15-13-25-20(22-15)23-16-9-7-14(8-10-16)11-12-21-19-24-17-5-3-4-6-18(17)26-19/h3-10,15H,2,11-13H2,1H3,(H,21,24)(H,22,23)/t15-/m1/s1
InChIKeySXSKYPFRCBEHPK-OAHLLOKOSA-N
XLogP5.24
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627769
(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one
CID 58628098
4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627873
6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627972
N-[2-[4-[(5-phenyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 46879738
6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58628052
6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58628117
(4R)-N-(4-butylphenyl)-4-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2345416
N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627877
N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627779
N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 143137295
(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one
CID 58627799

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 46879650) is N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is CC[C@@H]1CSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1.
What is the InChIKey of N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is SXSKYPFRCBEHPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N4S2/c1-2-15-13-25-20(22-15)23-16-9-7-14(8-10-16)11-12-21-19-24-17-5-3-4-6-18(17)26-19/h3-10,15H,2,11-13H2,1H3,(H,21,24)(H,22,23)/t15-/m1/s1.
What are the key properties of N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 382.56 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 46879650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).