5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole

C39H56ClN5O5S — CID 155707180

IUPAC5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole
SMILESCC(C)CC(C)C(=O)N1CCCC1.CNC(=O)CCCc1cccc(OCC(CCC(N)=O)NC=O)c1Cl.Cc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C17H24ClN3O4.C11H21NO.C11H11NS/c1-20-16(24)7-3-5-12-4-2-6-14(17(12)18)25-10-13(21-11-22)8-9-15(19)23;1-9(2)8-10(3)11(13)12-6-4-5-7-12;1-8-3-5-10(6-4-8)11-9(2)12-7-13-11/h2,4,6,11,13H,3,5,7-10H2,1H3,(H2,19,23)(H,20,24)(H,21,22);9-10H,4-8H2,1-3H3;3-7H,1-2H3
InChIKeyYEONAGMHUXMWNG-UHFFFAOYSA-N
MW742.43 g/mol
LogP6.89
Rot. Bonds16

About 5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole

5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole (PubChem CID 155707180) has the molecular formula C39H56ClN5O5S and a molecular weight of 742.43 g/mol. Its IUPAC name is 5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole
PubChem CID155707180
Molecular FormulaC39H56ClN5O5S
Molecular Weight742.43 g/mol
Exact Mass741.37
IUPAC Name5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole
SMILESCC(C)CC(C)C(=O)N1CCCC1.CNC(=O)CCCc1cccc(OCC(CCC(N)=O)NC=O)c1Cl.Cc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C17H24ClN3O4.C11H21NO.C11H11NS/c1-20-16(24)7-3-5-12-4-2-6-14(17(12)18)25-10-13(21-11-22)8-9-15(19)23;1-9(2)8-10(3)11(13)12-6-4-5-7-12;1-8-3-5-10(6-4-8)11-9(2)12-7-13-11/h2,4,6,11,13H,3,5,7-10H2,1H3,(H2,19,23)(H,20,24)(H,21,22);9-10H,4-8H2,1-3H3;3-7H,1-2H3
InChIKeyYEONAGMHUXMWNG-UHFFFAOYSA-N
XLogP6.89
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.43
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole (CID 155707180) is 5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole is CC(C)CC(C)C(=O)N1CCCC1.CNC(=O)CCCc1cccc(OCC(CCC(N)=O)NC=O)c1Cl.Cc1ccc(-c2scnc2C)cc1.
What is the InChIKey of 5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole?
The InChIKey is YEONAGMHUXMWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4.C11H21NO.C11H11NS/c1-20-16(24)7-3-5-12-4-2-6-14(17(12)18)25-10-13(21-11-22)8-9-15(19)23;1-9(2)8-10(3)11(13)12-6-4-5-7-12;1-8-3-5-10(6-4-8)11-9(2)12-7-13-11/h2,4,6,11,13H,3,5,7-10H2,1H3,(H2,19,23)(H,20,24)(H,21,22);9-10H,4-8H2,1-3H3;3-7H,1-2H3.
What are the key properties of 5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole?
5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole has a molecular weight of 742.43 g/mol, XLogP of 6.89, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-3-[4-(methylamino)-4-oxobutyl]phenoxy]-4-formamidopentanamide;2,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-5-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 155707180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).