N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C24H27N3O4S — CID 1451731

IUPACN-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1cc(-c2nnc(N(CC(C)C)C(=O)C=Cc3ccccc3)s2)cc(OC)c1OC
InChIInChI=1S/C24H27N3O4S/c1-16(2)15-27(21(28)12-11-17-9-7-6-8-10-17)24-26-25-23(32-24)18-13-19(29-3)22(31-5)20(14-18)30-4/h6-14,16H,15H2,1-5H3
InChIKeyULGHEBLADCESQU-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.93
Rot. Bonds9

About N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 1451731) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID1451731
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1cc(-c2nnc(N(CC(C)C)C(=O)C=Cc3ccccc3)s2)cc(OC)c1OC
InChIInChI=1S/C24H27N3O4S/c1-16(2)15-27(21(28)12-11-17-9-7-6-8-10-17)24-26-25-23(32-24)18-13-19(29-3)22(31-5)20(14-18)30-4/h6-14,16H,15H2,1-5H3
InChIKeyULGHEBLADCESQU-UHFFFAOYSA-N
XLogP4.93
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-2-phenoxy-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1451737
2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1451728
4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3216733
3-phenyl-N-propan-2-yl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 1444947
N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3212745
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 108764529
3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
CID 171136450
(E)-N,N-bis(2-methylpropyl)-3-phenylprop-2-enamide
CID 732127
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74906921
2-methoxy-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)benzamide
CID 1444764
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 1451731) is N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1cc(-c2nnc(N(CC(C)C)C(=O)C=Cc3ccccc3)s2)cc(OC)c1OC.
What is the InChIKey of N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is ULGHEBLADCESQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-16(2)15-27(21(28)12-11-17-9-7-6-8-10-17)24-26-25-23(32-24)18-13-19(29-3)22(31-5)20(14-18)30-4/h6-14,16H,15H2,1-5H3.
What are the key properties of N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 453.56 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 1451731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).