6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C25H29N3OS2 — CID 143137242

IUPAC6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(NCCc3ccc(/N=C4\SCC5(CCCC5)[C@@H]4C)cc3)sc2c1
InChIInChI=1S/C25H29N3OS2/c1-17-23(30-16-25(17)12-3-4-13-25)27-19-7-5-18(6-8-19)11-14-26-24-28-21-10-9-20(29-2)15-22(21)31-24/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H,26,28)/b27-23-/t17-/m1/s1
InChIKeyPVCXHOFBVJFLIT-BUXPXJLHSA-N
MW451.66 g/mol
LogP6.93
Rot. Bonds6

About 6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 143137242) has the molecular formula C25H29N3OS2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
PubChem CID143137242
Molecular FormulaC25H29N3OS2
Molecular Weight451.66 g/mol
Exact Mass451.18
IUPAC Name6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(NCCc3ccc(/N=C4\SCC5(CCCC5)[C@@H]4C)cc3)sc2c1
InChIInChI=1S/C25H29N3OS2/c1-17-23(30-16-25(17)12-3-4-13-25)27-19-7-5-18(6-8-19)11-14-26-24-28-21-10-9-20(29-2)15-22(21)31-24/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H,26,28)/b27-23-/t17-/m1/s1
InChIKeyPVCXHOFBVJFLIT-BUXPXJLHSA-N
XLogP6.93
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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-methoxy-N-[(1-methylcyclopentyl)methyl]-1,3-benzothiazol-2-amine
CID 79519042
N-(2-cyclopentylethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519168
2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate
CID 143137328
S-[N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-C-methylcarbonimidoyl] 4-methylpentanethioate
CID 143137343
6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
CID 114117297
N-[2-(5-chlorothiophen-2-yl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 106049337
6-methoxy-N-[2-(oxolan-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79518210
S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane
CID 143137273
N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 76842836
6-methyl-N-[2-[4-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627829
6-methoxy-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106406315

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 143137242) is 6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is COc1ccc2nc(NCCc3ccc(/N=C4\SCC5(CCCC5)[C@@H]4C)cc3)sc2c1.
What is the InChIKey of 6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is PVCXHOFBVJFLIT-BUXPXJLHSA-N. The full InChI is InChI=1S/C25H29N3OS2/c1-17-23(30-16-25(17)12-3-4-13-25)27-19-7-5-18(6-8-19)11-14-26-24-28-21-10-9-20(29-2)15-22(21)31-24/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H,26,28)/b27-23-/t17-/m1/s1.
What are the key properties of 6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 451.66 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 143137242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).