2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide

C21H27N5O3S — CID 143367956

IUPAC2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide
SMILESCC(N)CO.Cc1c(Nc2ccc(C(=O)Nc3ccccc3)cc2)s[nH]c1=O.[H]N=C
InChIInChI=1S/C17H15N3O2S.C3H9NO.CH3N/c1-11-15(21)20-23-17(11)19-14-9-7-12(8-10-14)16(22)18-13-5-3-2-4-6-13;1-3(4)2-5;1-2/h2-10,19H,1H3,(H,18,22)(H,20,21);3,5H,2,4H2,1H3;2H,1H2
InChIKeyLHQOQRMIXDKXKH-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.33
Rot. Bonds5

About 2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide

2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide (PubChem CID 143367956) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide
PubChem CID143367956
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide
SMILESCC(N)CO.Cc1c(Nc2ccc(C(=O)Nc3ccccc3)cc2)s[nH]c1=O.[H]N=C
InChIInChI=1S/C17H15N3O2S.C3H9NO.CH3N/c1-11-15(21)20-23-17(11)19-14-9-7-12(8-10-14)16(22)18-13-5-3-2-4-6-13;1-3(4)2-5;1-2/h2-10,19H,1H3,(H,18,22)(H,20,21);3,5H,2,4H2,1H3;2H,1H2
InChIKeyLHQOQRMIXDKXKH-UHFFFAOYSA-N
XLogP3.33
TPSA144.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-phenylbenzamide
CID 119756457
N-(4-anilinophenyl)-4-carbamothioylbenzamide
CID 60559112
4-[(2-amino-3-methylpentanoyl)amino]-N-phenylbenzamide;hydrochloride
CID 119756450
N-[4-(2-amino-3-hydroxypropyl)phenyl]benzamide
CID 22634902
N-(4-anilinophenyl)-4-phenylbenzamide
CID 3363408
N-[4-[4-(anilinocarbamoyl)anilino]phenyl]benzamide
CID 139914016
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104
4-[(4-methylphenyl)carbamoylamino]-N-phenylbenzamide
CID 143832330
N-(4-anilinophenyl)-4-(3-methylbutoxy)benzamide
CID 4948110
4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one
CID 71045928
N-phenyl-4-[(E)-3-[4-(phenylcarbamoyl)phenyl]but-2-en-2-yl]benzamide
CID 118602038

Frequently Asked Questions

What is the IUPAC name of 2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide?
The IUPAC name of 2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide (CID 143367956) is 2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide.
What is the SMILES notation for 2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide?
The canonical SMILES for 2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide is CC(N)CO.Cc1c(Nc2ccc(C(=O)Nc3ccccc3)cc2)s[nH]c1=O.[H]N=C.
What is the InChIKey of 2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide?
The InChIKey is LHQOQRMIXDKXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S.C3H9NO.CH3N/c1-11-15(21)20-23-17(11)19-14-9-7-12(8-10-14)16(22)18-13-5-3-2-4-6-13;1-3(4)2-5;1-2/h2-10,19H,1H3,(H,18,22)(H,20,21);3,5H,2,4H2,1H3;2H,1H2.
What are the key properties of 2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide?
2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide has a molecular weight of 429.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropan-1-ol;methanimine;4-[(4-methyl-3-oxo-1,2-thiazol-5-yl)amino]-N-phenylbenzamide is sourced from PubChem (CID 143367956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).