4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine

C24H29N3OS2 — CID 87431290

IUPAC4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(C3=NC4C=CC=CC4S3)cs2)cc1
InChIInChI=1S/C24H29N3OS2/c1-2-3-4-5-6-9-16-28-19-14-12-18(13-15-19)25-24-27-21(17-29-24)23-26-20-10-7-8-11-22(20)30-23/h7-8,10-15,17,20,22H,2-6,9,16H2,1H3,(H,25,27)
InChIKeyMJJFGKADSKBJRM-UHFFFAOYSA-N
MW439.65 g/mol
LogP6.98
Rot. Bonds11

About 4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine

4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 87431290) has the molecular formula C24H29N3OS2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
PubChem CID87431290
Molecular FormulaC24H29N3OS2
Molecular Weight439.65 g/mol
Exact Mass439.18
IUPAC Name4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(C3=NC4C=CC=CC4S3)cs2)cc1
InChIInChI=1S/C24H29N3OS2/c1-2-3-4-5-6-9-16-28-19-14-12-18(13-15-19)25-24-27-21(17-29-24)23-26-20-10-7-8-11-22(20)30-23/h7-8,10-15,17,20,22H,2-6,9,16H2,1H3,(H,25,27)
InChIKeyMJJFGKADSKBJRM-UHFFFAOYSA-N
XLogP6.98
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol
CID 58791613
4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 143328585
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane
CID 143328801
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 58791824
4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 58791843
ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 143328650
4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791993
6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid
CID 58791994
4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211

Frequently Asked Questions

What is the IUPAC name of 4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine (CID 87431290) is 4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(C3=NC4C=CC=CC4S3)cs2)cc1.
What is the InChIKey of 4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is MJJFGKADSKBJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS2/c1-2-3-4-5-6-9-16-28-19-14-12-18(13-15-19)25-24-27-21(17-29-24)23-26-20-10-7-8-11-22(20)30-23/h7-8,10-15,17,20,22H,2-6,9,16H2,1H3,(H,25,27).
What are the key properties of 4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 439.65 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 87431290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).