2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide

C21H28ClN3O4S — CID 4637822

IUPAC2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCOCCCNC(=O)c1csc(CN(CCCOC)C(=O)C(Cl)c2ccccc2)n1
InChIInChI=1S/C21H28ClN3O4S/c1-28-12-6-10-23-20(26)17-15-30-18(24-17)14-25(11-7-13-29-2)21(27)19(22)16-8-4-3-5-9-16/h3-5,8-9,15,19H,6-7,10-14H2,1-2H3,(H,23,26)
InChIKeyMTWGIFRJRQKXIG-UHFFFAOYSA-N
MW453.99 g/mol
LogP3.25
Rot. Bonds13

About 2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide

2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 4637822) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is 2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID4637822
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Name2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCOCCCNC(=O)c1csc(CN(CCCOC)C(=O)C(Cl)c2ccccc2)n1
InChIInChI=1S/C21H28ClN3O4S/c1-28-12-6-10-23-20(26)17-15-30-18(24-17)14-25(11-7-13-29-2)21(27)19(22)16-8-4-3-5-9-16/h3-5,8-9,15,19H,6-7,10-14H2,1-2H3,(H,23,26)
InChIKeyMTWGIFRJRQKXIG-UHFFFAOYSA-N
XLogP3.25
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[benzoyl(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3277643
methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7405528
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4991608
methyl 2-[[(2-chloro-2-phenylacetyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4575202
2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 5126664
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454
2-[[2-phenylbutanoyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765586
N-(3-methoxypropyl)-2-[[3-methoxypropyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 7271474
methyl 2-[[(2,6-dimethoxybenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3994386
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 5219781
2-[[acetyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 42765568
methyl 2-[[2-phenylbutanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3997685

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide (CID 4637822) is 2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide is COCCCNC(=O)c1csc(CN(CCCOC)C(=O)C(Cl)c2ccccc2)n1.
What is the InChIKey of 2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MTWGIFRJRQKXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-28-12-6-10-23-20(26)17-15-30-18(24-17)14-25(11-7-13-29-2)21(27)19(22)16-8-4-3-5-9-16/h3-5,8-9,15,19H,6-7,10-14H2,1-2H3,(H,23,26).
What are the key properties of 2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 453.99 g/mol, XLogP of 3.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4637822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).