1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine

C24H33N5O2S — CID 59075528

IUPAC1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine
SMILESCOc1cc(C)c(C/N=C(\N)NCCC[C@H](N)C(O)c2nc3ccccc3s2)c(C)c1C
InChIInChI=1S/C24H33N5O2S/c1-14-12-20(31-4)16(3)15(2)17(14)13-28-24(26)27-11-7-8-18(25)22(30)23-29-19-9-5-6-10-21(19)32-23/h5-6,9-10,12,18,22,30H,7-8,11,13,25H2,1-4H3,(H3,26,27,28)/t18-,22?/m0/s1
InChIKeyWYUUGAZJWAWZBO-HXBUSHRASA-N
MW455.63 g/mol
LogP3.48
Rot. Bonds9

About 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine

1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine (PubChem CID 59075528) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine
PubChem CID59075528
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Name1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine
SMILESCOc1cc(C)c(C/N=C(\N)NCCC[C@H](N)C(O)c2nc3ccccc3s2)c(C)c1C
InChIInChI=1S/C24H33N5O2S/c1-14-12-20(31-4)16(3)15(2)17(14)13-28-24(26)27-11-7-8-18(25)22(30)23-29-19-9-5-6-10-21(19)32-23/h5-6,9-10,12,18,22,30H,7-8,11,13,25H2,1-4H3,(H3,26,27,28)/t18-,22?/m0/s1
InChIKeyWYUUGAZJWAWZBO-HXBUSHRASA-N
XLogP3.48
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid
CID 57363058
(2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
CID 10963303
2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide
CID 11039306
N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide
CID 173179448
2-amino-1-(1,3-benzothiazol-2-yl)-3-phenylpropan-1-ol;hydrochloride
CID 22284169
3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111037783
1-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 43314632
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 8805045
tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832283
1,3-benzothiazol-2-yl-(4-methoxyphenyl)methanol
CID 647548

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine?
The IUPAC name of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine (CID 59075528) is 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine is COc1cc(C)c(C/N=C(\N)NCCC[C@H](N)C(O)c2nc3ccccc3s2)c(C)c1C.
What is the InChIKey of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine?
The InChIKey is WYUUGAZJWAWZBO-HXBUSHRASA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-14-12-20(31-4)16(3)15(2)17(14)13-28-24(26)27-11-7-8-18(25)22(30)23-29-19-9-5-6-10-21(19)32-23/h5-6,9-10,12,18,22,30H,7-8,11,13,25H2,1-4H3,(H3,26,27,28)/t18-,22?/m0/s1.
What are the key properties of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine?
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine has a molecular weight of 455.63 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine is sourced from PubChem (CID 59075528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).