2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide

C29H30N6O4S — CID 123984961

IUPAC2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCc2ccc(-c3csnn3)cc2)cc1OC
InChIInChI=1S/C29H30N6O4S/c1-38-25-13-10-21(15-26(25)39-2)16-27(36)33-29(30)32-23(14-19-6-4-3-5-7-19)28(37)31-17-20-8-11-22(12-9-20)24-18-40-35-34-24/h3-13,15,18,23H,14,16-17H2,1-2H3,(H,31,37)(H3,30,32,33,36)
InChIKeyRWHWYSWKACSDPB-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.12
Rot. Bonds11

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide (PubChem CID 123984961) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide
PubChem CID123984961
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCc2ccc(-c3csnn3)cc2)cc1OC
InChIInChI=1S/C29H30N6O4S/c1-38-25-13-10-21(15-26(25)39-2)16-27(36)33-29(30)32-23(14-19-6-4-3-5-7-19)28(37)31-17-20-8-11-22(12-9-20)24-18-40-35-34-24/h3-13,15,18,23H,14,16-17H2,1-2H3,(H,31,37)(H3,30,32,33,36)
InChIKeyRWHWYSWKACSDPB-UHFFFAOYSA-N
XLogP3.12
TPSA140.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 118586509
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide
CID 90285809
N-[N'-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamimidoyl]-2-methylpropanamide
CID 123205154
2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 123654506
2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 175059688
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide
CID 90294427
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 175066565
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide
CID 175064485
(2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 90285332
(2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide
CID 90285920
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 175064484
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylhexanamide
CID 175066174

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide?
The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide (CID 123984961) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide is COc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCc2ccc(-c3csnn3)cc2)cc1OC.
What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide?
The InChIKey is RWHWYSWKACSDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-38-25-13-10-21(15-26(25)39-2)16-27(36)33-29(30)32-23(14-19-6-4-3-5-7-19)28(37)31-17-20-8-11-22(12-9-20)24-18-40-35-34-24/h3-13,15,18,23H,14,16-17H2,1-2H3,(H,31,37)(H3,30,32,33,36).
What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide?
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide has a molecular weight of 558.66 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 123984961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).