2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide

C25H32N4O4S — CID 135883160

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H32N4O4S/c1-2-3-7-22(27-24-21-6-4-5-8-23(21)34(31,32)28-24)25(30)26-17-19-9-11-20(12-10-19)18-29-13-15-33-16-14-29/h4-6,8-12,22H,2-3,7,13-18H2,1H3,(H,26,30)(H,27,28)
InChIKeyJNUQKLDOJOMDSC-UHFFFAOYSA-N
MW484.62 g/mol
LogP2.43
Rot. Bonds9

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide (PubChem CID 135883160) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide
PubChem CID135883160
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H32N4O4S/c1-2-3-7-22(27-24-21-6-4-5-8-23(21)34(31,32)28-24)25(30)26-17-19-9-11-20(12-10-19)18-29-13-15-33-16-14-29/h4-6,8-12,22H,2-3,7,13-18H2,1H3,(H,26,30)(H,27,28)
InChIKeyJNUQKLDOJOMDSC-UHFFFAOYSA-N
XLogP2.43
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]hexanamide
CID 135908790
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one
CID 135957806
N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 136980047
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide
CID 135994905
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
CID 137140916
(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide
CID 136699002
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135994898
N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide
CID 135893970

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide (CID 135883160) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide?
The InChIKey is JNUQKLDOJOMDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-2-3-7-22(27-24-21-6-4-5-8-23(21)34(31,32)28-24)25(30)26-17-19-9-11-20(12-10-19)18-29-13-15-33-16-14-29/h4-6,8-12,22H,2-3,7,13-18H2,1H3,(H,26,30)(H,27,28).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide has a molecular weight of 484.62 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide is sourced from PubChem (CID 135883160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).