N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

C20H25ClN4O4S — CID 67527892

IUPACN-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)c1cc(CCl)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
InChIInChI=1S/C20H25ClN4O4S/c1-28-8-6-22-18(26)15-9-13(10-21)3-4-16(15)23-19(27)17-12-30-20(24-17)25-7-5-14(11-25)29-2/h3-4,9,12,14H,5-8,10-11H2,1-2H3,(H,22,26)(H,23,27)/t14-/m0/s1
InChIKeyMBJBXJLEVPULQR-AWEZNQCLSA-N
MW452.96 g/mol
LogP2.74
Rot. Bonds9

About N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 67527892) has the molecular formula C20H25ClN4O4S and a molecular weight of 452.96 g/mol. Its IUPAC name is N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID67527892
Molecular FormulaC20H25ClN4O4S
Molecular Weight452.96 g/mol
Exact Mass452.13
IUPAC NameN-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)c1cc(CCl)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
InChIInChI=1S/C20H25ClN4O4S/c1-28-8-6-22-18(26)15-9-13(10-21)3-4-16(15)23-19(27)17-12-30-20(24-17)25-7-5-14(11-25)29-2/h3-4,9,12,14H,5-8,10-11H2,1-2H3,(H,22,26)(H,23,27)/t14-/m0/s1
InChIKeyMBJBXJLEVPULQR-AWEZNQCLSA-N
XLogP2.74
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 89134020
N-[4-(2-chloroethyl)-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 89134004
N-[2-(2-methoxyethylcarbamoyl)-4-pyrrolidin-3-ylphenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70956759
N-[4-(1-benzylpyrrolidin-3-yl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70956680
N-[2-(2-methoxyethylcarbamoyl)-4-(4-methylmorpholin-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70845966
N-[2-(2-methoxyethylcarbamoyl)-4-[(2-phenylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 67527797
N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955441
2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70955249
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 67528455
N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide
CID 143796907
N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955236
2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 70955478

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (CID 67527892) is N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is COCCNC(=O)c1cc(CCl)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1.
What is the InChIKey of N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MBJBXJLEVPULQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25ClN4O4S/c1-28-8-6-22-18(26)15-9-13(10-21)3-4-16(15)23-19(27)17-12-30-20(24-17)25-7-5-14(11-25)29-2/h3-4,9,12,14H,5-8,10-11H2,1-2H3,(H,22,26)(H,23,27)/t14-/m0/s1.
What are the key properties of N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-2-(2-methoxyethylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67527892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).