methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate

C32H28N4O3S — CID 126497909

IUPACmethyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate
SMILESCOc1ccc(CN2C(=O)C(/N=C(/NC(=O)c3ccccc3)SC)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C32H28N4O3S/c1-39-25-19-17-22(18-20-25)21-36-27-16-10-9-15-26(27)28(23-11-5-3-6-12-23)33-29(31(36)38)34-32(40-2)35-30(37)24-13-7-4-8-14-24/h3-20,29H,21H2,1-2H3,(H,34,35,37)
InChIKeyQKSWMFNTCQEUFU-UHFFFAOYSA-N
MW548.67 g/mol
LogP5.55
Rot. Bonds6

About methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate

methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate (PubChem CID 126497909) has the molecular formula C32H28N4O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate
PubChem CID126497909
Molecular FormulaC32H28N4O3S
Molecular Weight548.67 g/mol
Exact Mass548.19
IUPAC Namemethyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate
SMILESCOc1ccc(CN2C(=O)C(/N=C(/NC(=O)c3ccccc3)SC)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C32H28N4O3S/c1-39-25-19-17-22(18-20-25)21-36-27-16-10-9-15-26(27)28(23-11-5-3-6-12-23)33-29(31(36)38)34-32(40-2)35-30(37)24-13-7-4-8-14-24/h3-20,29H,21H2,1-2H3,(H,34,35,37)
InChIKeyQKSWMFNTCQEUFU-UHFFFAOYSA-N
XLogP5.55
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate with MolForge

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Launch Full Analysis

Related Compounds

3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 147831940
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea
CID 167158940
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 50829901
(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 10548072
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 58176439
(7R)-7-amino-5-[(4-methoxyphenyl)methyl]-7H-benzo[d][1]benzazepin-6-one
CID 69040290
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 19432598
2-(3-methoxyphenyl)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 14208290

Frequently Asked Questions

What is the IUPAC name of methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate?
The IUPAC name of methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate (CID 126497909) is methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate.
What is the SMILES notation for methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate?
The canonical SMILES for methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate is COc1ccc(CN2C(=O)C(/N=C(/NC(=O)c3ccccc3)SC)N=C(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate?
The InChIKey is QKSWMFNTCQEUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3S/c1-39-25-19-17-22(18-20-25)21-36-27-16-10-9-15-26(27)28(23-11-5-3-6-12-23)33-29(31(36)38)34-32(40-2)35-30(37)24-13-7-4-8-14-24/h3-20,29H,21H2,1-2H3,(H,34,35,37).
What are the key properties of methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate?
methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate has a molecular weight of 548.67 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate is sourced from PubChem (CID 126497909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).