(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide

C26H34N4O4S — CID 135994905

IUPAC(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1cccc(CN2CCOC(C)C2)c1
InChIInChI=1S/C26H34N4O4S/c1-4-18(2)24(28-25-22-10-5-6-11-23(22)35(32,33)29-25)26(31)27-15-20-8-7-9-21(14-20)17-30-12-13-34-19(3)16-30/h5-11,14,18-19,24H,4,12-13,15-17H2,1-3H3,(H,27,31)(H,28,29)/t18-,19?,24-/m0/s1
InChIKeyDXNBRPJALGVXCE-GZODMWGESA-N
MW498.65 g/mol
LogP2.68
Rot. Bonds8

About (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide

(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide (PubChem CID 135994905) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide
PubChem CID135994905
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1cccc(CN2CCOC(C)C2)c1
InChIInChI=1S/C26H34N4O4S/c1-4-18(2)24(28-25-22-10-5-6-11-23(22)35(32,33)29-25)26(31)27-15-20-8-7-9-21(14-20)17-30-12-13-34-19(3)16-30/h5-11,14,18-19,24H,4,12-13,15-17H2,1-3H3,(H,27,31)(H,28,29)/t18-,19?,24-/m0/s1
InChIKeyDXNBRPJALGVXCE-GZODMWGESA-N
XLogP2.68
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide with MolForge

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Related Compounds

2-methyl-N-[2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-2-oxoethyl]butanamide
CID 47900404
3-amino-2-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119864258
(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide
CID 135883160
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
CID 135711275
1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-phenylurea
CID 60586672
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-morpholin-4-ylpentan-1-one
CID 135562828
1-[2-(ethoxymethyl)phenyl]-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]urea
CID 47749300
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
(Z)-2-methyl-N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]pent-2-enamide
CID 94820446
2-amino-2-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119864244

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide?
The IUPAC name of (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) is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide.
What is the SMILES notation for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide?
The canonical SMILES for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide is CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1cccc(CN2CCOC(C)C2)c1.
What is the InChIKey of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide?
The InChIKey is DXNBRPJALGVXCE-GZODMWGESA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-4-18(2)24(28-25-22-10-5-6-11-23(22)35(32,33)29-25)26(31)27-15-20-8-7-9-21(14-20)17-30-12-13-34-19(3)16-30/h5-11,14,18-19,24H,4,12-13,15-17H2,1-3H3,(H,27,31)(H,28,29)/t18-,19?,24-/m0/s1.
What are the key properties of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide?
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide has a molecular weight of 498.65 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide is sourced from PubChem (CID 135994905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).