N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane

C37H52N4O4S — CID 142376517

IUPACN-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane
SMILESCC.CCNc1ccc(C(c2ccc(C)c(CN3CCOc4ccccc4S3=O)c2)C(C)(C)NC(=O)C2CCCOC2)c(C)c1N
InChIInChI=1S/C35H46N4O4S.C2H6/c1-6-37-29-16-15-28(24(3)33(29)36)32(35(4,5)38-34(40)26-10-9-18-42-22-26)25-14-13-23(2)27(20-25)21-39-17-19-43-30-11-7-8-12-31(30)44(39)41;1-2/h7-8,11-16,20,26,32,37H,6,9-10,17-19,21-22,36H2,1-5H3,(H,38,40);1-2H3
InChIKeyANXWXDXTVSKQAI-UHFFFAOYSA-N
MW648.91 g/mol
LogP6.71
Rot. Bonds9

About N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane

N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane (PubChem CID 142376517) has the molecular formula C37H52N4O4S and a molecular weight of 648.91 g/mol. Its IUPAC name is N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane
PubChem CID142376517
Molecular FormulaC37H52N4O4S
Molecular Weight648.91 g/mol
Exact Mass648.37
IUPAC NameN-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane
SMILESCC.CCNc1ccc(C(c2ccc(C)c(CN3CCOc4ccccc4S3=O)c2)C(C)(C)NC(=O)C2CCCOC2)c(C)c1N
InChIInChI=1S/C35H46N4O4S.C2H6/c1-6-37-29-16-15-28(24(3)33(29)36)32(35(4,5)38-34(40)26-10-9-18-42-22-26)25-14-13-23(2)27(20-25)21-39-17-19-43-30-11-7-8-12-31(30)44(39)41;1-2/h7-8,11-16,20,26,32,37H,6,9-10,17-19,21-22,36H2,1-5H3,(H,38,40);1-2H3
InChIKeyANXWXDXTVSKQAI-UHFFFAOYSA-N
XLogP6.71
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.91
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane with MolForge

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Related Compounds

1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine
CID 166852262
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide
CID 166852350
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane
CID 145208841
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide
CID 166852410
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 166852441
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
CID 146412747
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-[[(7aS)-5-oxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]propanoic acid
CID 146413454
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155363671
4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine
CID 166852494
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364187
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135142089
(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid
CID 166852309

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane?
The IUPAC name of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane (CID 142376517) is N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane.
What is the SMILES notation for N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane?
The canonical SMILES for N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane is CC.CCNc1ccc(C(c2ccc(C)c(CN3CCOc4ccccc4S3=O)c2)C(C)(C)NC(=O)C2CCCOC2)c(C)c1N.
What is the InChIKey of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane?
The InChIKey is ANXWXDXTVSKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4S.C2H6/c1-6-37-29-16-15-28(24(3)33(29)36)32(35(4,5)38-34(40)26-10-9-18-42-22-26)25-14-13-23(2)27(20-25)21-39-17-19-43-30-11-7-8-12-31(30)44(39)41;1-2/h7-8,11-16,20,26,32,37H,6,9-10,17-19,21-22,36H2,1-5H3,(H,38,40);1-2H3.
What are the key properties of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane?
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane has a molecular weight of 648.91 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane is sourced from PubChem (CID 142376517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).