1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol

C20H25N3O3S — CID 143693919

IUPAC1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol
SMILESCOc1cccc(N2c3ccccc3N(CCC(O)CNC3CC3)S2=O)c1
InChIInChI=1S/C20H25N3O3S/c1-26-18-6-4-5-16(13-18)23-20-8-3-2-7-19(20)22(27(23)25)12-11-17(24)14-21-15-9-10-15/h2-8,13,15,17,21,24H,9-12,14H2,1H3
InChIKeyBTOJNWJLWCDDDF-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.73
Rot. Bonds8

About 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol

1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol (PubChem CID 143693919) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol
PubChem CID143693919
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol
SMILESCOc1cccc(N2c3ccccc3N(CCC(O)CNC3CC3)S2=O)c1
InChIInChI=1S/C20H25N3O3S/c1-26-18-6-4-5-16(13-18)23-20-8-3-2-7-19(20)22(27(23)25)12-11-17(24)14-21-15-9-10-15/h2-8,13,15,17,21,24H,9-12,14H2,1H3
InChIKeyBTOJNWJLWCDDDF-UHFFFAOYSA-N
XLogP2.73
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol with MolForge

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Related Compounds

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(2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46831083
4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]cyclohexane-1-carboxamide
CID 81134804
N-cyclopentyl-4-[4-[[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]piperidin-1-yl]benzamide
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CID 66244884
(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 138517895
N-[4-[4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]cyclopentanecarboxamide
CID 45183357
1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethanol
CID 111755539
N-[2-cyclohexyl-2-(3-methoxyphenyl)ethyl]cyclopropanamine
CID 82937261
1-[(4-ethylcyclohexyl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 60970383
N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine
CID 62516818
1-(cyclobutylamino)-3-(2-methoxyphenoxy)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol?
The IUPAC name of 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol (CID 143693919) is 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol.
What is the SMILES notation for 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol?
The canonical SMILES for 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol is COc1cccc(N2c3ccccc3N(CCC(O)CNC3CC3)S2=O)c1.
What is the InChIKey of 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol?
The InChIKey is BTOJNWJLWCDDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-26-18-6-4-5-16(13-18)23-20-8-3-2-7-19(20)22(27(23)25)12-11-17(24)14-21-15-9-10-15/h2-8,13,15,17,21,24H,9-12,14H2,1H3.
What are the key properties of 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol?
1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol has a molecular weight of 387.51 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-4-[3-(3-methoxyphenyl)-2-oxo-2λ4,1,3-benzothiadiazol-1-yl]butan-2-ol is sourced from PubChem (CID 143693919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).