N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

C21H22N4O3S — CID 75605443

IUPACN-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C(Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C21H22N4O3S/c26-19(24-20-22-16-8-4-5-9-18(16)29-20)17(14-15-6-2-1-3-7-15)23-21(27)25-10-12-28-13-11-25/h1-9,17H,10-14H2,(H,23,27)(H,22,24,26)
InChIKeyQYFAZAJNFCOXCG-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.89
Rot. Bonds5

About N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (PubChem CID 75605443) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
PubChem CID75605443
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C(Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C21H22N4O3S/c26-19(24-20-22-16-8-4-5-9-18(16)29-20)17(14-15-6-2-1-3-7-15)23-21(27)25-10-12-28-13-11-25/h1-9,17H,10-14H2,(H,23,27)(H,22,24,26)
InChIKeyQYFAZAJNFCOXCG-UHFFFAOYSA-N
XLogP2.89
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid
CID 172824956
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
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395725
N-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53371206
N-[1-(1H-indol-6-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605295
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
N-[1-(1H-indol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605520
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
N-[(2S)-1-[[(1S)-1-cyanobutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70077523
1-(1,3-benzothiazol-2-yl)-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 51080589

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (CID 75605443) is N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is O=C(Nc1nc2ccccc2s1)C(Cc1ccccc1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The InChIKey is QYFAZAJNFCOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-19(24-20-22-16-8-4-5-9-18(16)29-20)17(14-15-6-2-1-3-7-15)23-21(27)25-10-12-28-13-11-25/h1-9,17H,10-14H2,(H,23,27)(H,22,24,26).
What are the key properties of N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 75605443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).