N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide

C26H22N6O3S — CID 88983507

IUPACN,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
SMILESC=C(C(=O)Nc1nncs1)C1c2ccc(C)nc2Oc2nc(-c3ccc(C(=O)N(C)C)cc3)ccc21
InChIInChI=1S/C26H22N6O3S/c1-14-5-10-18-21(15(2)22(33)30-26-31-27-13-36-26)19-11-12-20(29-24(19)35-23(18)28-14)16-6-8-17(9-7-16)25(34)32(3)4/h5-13,21H,2H2,1,3-4H3,(H,30,31,33)
InChIKeyGMIXNWUXYZRMII-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.44
Rot. Bonds5

About N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide

N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide (PubChem CID 88983507) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
PubChem CID88983507
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC NameN,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
SMILESC=C(C(=O)Nc1nncs1)C1c2ccc(C)nc2Oc2nc(-c3ccc(C(=O)N(C)C)cc3)ccc21
InChIInChI=1S/C26H22N6O3S/c1-14-5-10-18-21(15(2)22(33)30-26-31-27-13-36-26)19-11-12-20(29-24(19)35-23(18)28-14)16-6-8-17(9-7-16)25(34)32(3)4/h5-13,21H,2H2,1,3-4H3,(H,30,31,33)
InChIKeyGMIXNWUXYZRMII-UHFFFAOYSA-N
XLogP4.44
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide with MolForge

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Related Compounds

2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]prop-2-enoic acid
CID 88983508
4-(9-hydroxy-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)-N,N-dimethylbenzamide
CID 58091494
2-[5-chloro-13-[4-(dimethylcarbamoyl)phenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]prop-2-enoic acid
CID 88983625
N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
CID 66853749
[N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate
CID 143846403
5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 58091572
2-[5-chloro-13-[4-(dimethylcarbamoyl)phenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091534
2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 56595708
2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091514
4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
CID 88892865
1-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]cyclopropane-1-carboxylic acid
CID 67436084
methyl 4-[9-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoate
CID 88983614

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide (CID 88983507) is N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide is C=C(C(=O)Nc1nncs1)C1c2ccc(C)nc2Oc2nc(-c3ccc(C(=O)N(C)C)cc3)ccc21.
What is the InChIKey of N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
The InChIKey is GMIXNWUXYZRMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-14-5-10-18-21(15(2)22(33)30-26-31-27-13-36-26)19-11-12-20(29-24(19)35-23(18)28-14)16-6-8-17(9-7-16)25(34)32(3)4/h5-13,21H,2H2,1,3-4H3,(H,30,31,33).
What are the key properties of N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide has a molecular weight of 498.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[13-methyl-9-[3-oxo-3-(1,3,4-thiadiazol-2-ylamino)prop-1-en-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide is sourced from PubChem (CID 88983507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).