N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide

C38H40N6O6S2 — CID 88702307

IUPACN-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3nc(NC(=O)C4CSCN4C(=S)CCC(=O)c4ccccc4)c4cc(OC)c(OC)cc4n3)CC2)cc1
InChIInChI=1S/C38H40N6O6S2/c1-48-27-12-9-25(10-13-27)11-15-34(46)42-17-19-43(20-18-42)38-39-29-22-33(50-3)32(49-2)21-28(29)36(41-38)40-37(47)30-23-52-24-44(30)35(51)16-14-31(45)26-7-5-4-6-8-26/h4-13,15,21-22,30H,14,16-20,23-24H2,1-3H3,(H,39,40,41,47)/b15-11+
InChIKeyGDDXOZZEVQDMBP-RVDMUPIBSA-N
MW740.91 g/mol
LogP5.32
Rot. Bonds12

About N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide

N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 88702307) has the molecular formula C38H40N6O6S2 and a molecular weight of 740.91 g/mol. Its IUPAC name is N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide
PubChem CID88702307
Molecular FormulaC38H40N6O6S2
Molecular Weight740.91 g/mol
Exact Mass740.25
IUPAC NameN-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3nc(NC(=O)C4CSCN4C(=S)CCC(=O)c4ccccc4)c4cc(OC)c(OC)cc4n3)CC2)cc1
InChIInChI=1S/C38H40N6O6S2/c1-48-27-12-9-25(10-13-27)11-15-34(46)42-17-19-43(20-18-42)38-39-29-22-33(50-3)32(49-2)21-28(29)36(41-38)40-37(47)30-23-52-24-44(30)35(51)16-14-31(45)26-7-5-4-6-8-26/h4-13,15,21-22,30H,14,16-20,23-24H2,1-3H3,(H,39,40,41,47)/b15-11+
InChIKeyGDDXOZZEVQDMBP-RVDMUPIBSA-N
XLogP5.32
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate
CID 88701505
(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
CID 57109452
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 13100409
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54438711
S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate;hydrate;hydrochloride
CID 88723306
4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979616
ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate
CID 57050732
S-[3-[(2S)-2-[[6,7-dimethoxy-2-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate;hydrochloride
CID 88710553
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121031969
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 13100438
(2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
CID 88722752
N-(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)acetamide
CID 616327

Frequently Asked Questions

What is the IUPAC name of N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide (CID 88702307) is N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide is COc1ccc(/C=C/C(=O)N2CCN(c3nc(NC(=O)C4CSCN4C(=S)CCC(=O)c4ccccc4)c4cc(OC)c(OC)cc4n3)CC2)cc1.
What is the InChIKey of N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is GDDXOZZEVQDMBP-RVDMUPIBSA-N. The full InChI is InChI=1S/C38H40N6O6S2/c1-48-27-12-9-25(10-13-27)11-15-34(46)42-17-19-43(20-18-42)38-39-29-22-33(50-3)32(49-2)21-28(29)36(41-38)40-37(47)30-23-52-24-44(30)35(51)16-14-31(45)26-7-5-4-6-8-26/h4-13,15,21-22,30H,14,16-20,23-24H2,1-3H3,(H,39,40,41,47)/b15-11+.
What are the key properties of N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide?
N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 740.91 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 88702307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).