N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C28H34N4O4S — CID 22721671

IUPACN-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H34N4O4S/c1-19(2)18-23(31-28(35)32-14-16-36-17-15-32)26(34)29-22(13-12-20-8-4-3-5-9-20)25(33)27-30-21-10-6-7-11-24(21)37-27/h3-11,19,22-23H,12-18H2,1-2H3,(H,29,34)(H,31,35)
InChIKeyUIBCNISJBFYFAD-UHFFFAOYSA-N
MW522.67 g/mol
LogP4.05
Rot. Bonds10

About N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 22721671) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID22721671
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC NameN-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H34N4O4S/c1-19(2)18-23(31-28(35)32-14-16-36-17-15-32)26(34)29-22(13-12-20-8-4-3-5-9-20)25(33)27-30-21-10-6-7-11-24(21)37-27/h3-11,19,22-23H,12-18H2,1-2H3,(H,29,34)(H,31,35)
InChIKeyUIBCNISJBFYFAD-UHFFFAOYSA-N
XLogP4.05
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605443
N-[1-[[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 3505067
N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 54528051
N-[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11810830
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135
(E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid
CID 10007591
benzyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71508332
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 163774011
(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 69164400
(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121262767
N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67663447
N-[(2R)-1-oxo-3-phenyl-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]morpholine-4-carboxamide
CID 124656040

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 22721671) is N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is UIBCNISJBFYFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-19(2)18-23(31-28(35)32-14-16-36-17-15-32)26(34)29-22(13-12-20-8-4-3-5-9-20)25(33)27-30-21-10-6-7-11-24(21)37-27/h3-11,19,22-23H,12-18H2,1-2H3,(H,29,34)(H,31,35).
What are the key properties of N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 22721671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).