N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide

C21H21ClN4O6S2 — CID 87229849

IUPACN'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide
SMILESCOc1ccccc1Oc1ccccc1NC(=O)CC(=O)Nc1nc(C(N)S(C)(=O)=O)c(Cl)s1
InChIInChI=1S/C21H21ClN4O6S2/c1-31-14-9-5-6-10-15(14)32-13-8-4-3-7-12(13)24-16(27)11-17(28)25-21-26-18(19(22)33-21)20(23)34(2,29)30/h3-10,20H,11,23H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyKBUDXHOCEUXDSD-UHFFFAOYSA-N
MW525.01 g/mol
LogP3.57
Rot. Bonds9

About N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide

N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide (PubChem CID 87229849) has the molecular formula C21H21ClN4O6S2 and a molecular weight of 525.01 g/mol. Its IUPAC name is N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide
PubChem CID87229849
Molecular FormulaC21H21ClN4O6S2
Molecular Weight525.01 g/mol
Exact Mass524.06
IUPAC NameN'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide
SMILESCOc1ccccc1Oc1ccccc1NC(=O)CC(=O)Nc1nc(C(N)S(C)(=O)=O)c(Cl)s1
InChIInChI=1S/C21H21ClN4O6S2/c1-31-14-9-5-6-10-15(14)32-13-8-4-3-7-12(13)24-16(27)11-17(28)25-21-26-18(19(22)33-21)20(23)34(2,29)30/h3-10,20H,11,23H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyKBUDXHOCEUXDSD-UHFFFAOYSA-N
XLogP3.57
TPSA149.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide
CID 87230721
2-[2-[[3-[2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87229946
2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229934
N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide
CID 87230886
N'-[4-[amino(methylsulfonyl)methyl]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87231206
N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide
CID 87231345
N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide
CID 87417128
N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87230284
N-(2-methoxyphenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955532
2-(diaminomethylideneamino)-N-(2-methoxyphenyl)acetamide
CID 4991836
2-(4,6-dichloro-1,3,5-triazin-2-yl)-N-(2-methoxyphenyl)acetamide
CID 3618480
N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-methoxyacetamide
CID 100616707

Frequently Asked Questions

What is the IUPAC name of N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide?
The IUPAC name of N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide (CID 87229849) is N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide.
What is the SMILES notation for N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide?
The canonical SMILES for N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide is COc1ccccc1Oc1ccccc1NC(=O)CC(=O)Nc1nc(C(N)S(C)(=O)=O)c(Cl)s1.
What is the InChIKey of N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide?
The InChIKey is KBUDXHOCEUXDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6S2/c1-31-14-9-5-6-10-15(14)32-13-8-4-3-7-12(13)24-16(27)11-17(28)25-21-26-18(19(22)33-21)20(23)34(2,29)30/h3-10,20H,11,23H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide?
N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide has a molecular weight of 525.01 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[2-(2-methoxyphenoxy)phenyl]propanediamide is sourced from PubChem (CID 87229849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).