N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide

C20H23ClN4O6S2 — CID 87908296

IUPACN'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)Nc2nc(CNS(C)(=O)=O)c(Cl)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C20H23ClN4O6S2/c1-31-12-7-8-14(13(9-12)16(26)11-5-3-4-6-11)23-18(27)19(28)25-20-24-15(17(21)32-20)10-22-33(2,29)30/h7-9,11,22H,3-6,10H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyQGGFJDNLBIDJJE-UHFFFAOYSA-N
MW515.01 g/mol
LogP2.80
Rot. Bonds8

About N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide

N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide (PubChem CID 87908296) has the molecular formula C20H23ClN4O6S2 and a molecular weight of 515.01 g/mol. Its IUPAC name is N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide.

Molecular Properties

Compound NameN'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide
PubChem CID87908296
Molecular FormulaC20H23ClN4O6S2
Molecular Weight515.01 g/mol
Exact Mass514.07
IUPAC NameN'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)Nc2nc(CNS(C)(=O)=O)c(Cl)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C20H23ClN4O6S2/c1-31-12-7-8-14(13(9-12)16(26)11-5-3-4-6-11)23-18(27)19(28)25-20-24-15(17(21)32-20)10-22-33(2,29)30/h7-9,11,22H,3-6,10H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyQGGFJDNLBIDJJE-UHFFFAOYSA-N
XLogP2.80
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87230137
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea
CID 87231391
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea
CID 87229903
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[3-(cyclopentanecarbonyl)-2-pyridinyl]urea
CID 87231267
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531
2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87231042
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229977
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87231327
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea
CID 66999425
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87231056
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
CID 87230783
2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 87230148

Frequently Asked Questions

What is the IUPAC name of N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide?
The IUPAC name of N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide (CID 87908296) is N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide.
What is the SMILES notation for N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide?
The canonical SMILES for N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide is COc1ccc(NC(=O)C(=O)Nc2nc(CNS(C)(=O)=O)c(Cl)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide?
The InChIKey is QGGFJDNLBIDJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O6S2/c1-31-12-7-8-14(13(9-12)16(26)11-5-3-4-6-11)23-18(27)19(28)25-20-24-15(17(21)32-20)10-22-33(2,29)30/h7-9,11,22H,3-6,10H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide?
N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide has a molecular weight of 515.01 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide is sourced from PubChem (CID 87908296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).