N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

C26H25N7O3S — CID 118284889

IUPACN-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
SMILESCC(=O)NC1CCN(C(=O)c2cccc(NC(=O)c3c(C)nsc3Nc3cnc4ccccc4n3)c2)C1
InChIInChI=1S/C26H25N7O3S/c1-15-23(25(37-32-15)31-22-13-27-20-8-3-4-9-21(20)30-22)24(35)29-18-7-5-6-17(12-18)26(36)33-11-10-19(14-33)28-16(2)34/h3-9,12-13,19H,10-11,14H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)
InChIKeyNLVYPVSUOJDZBO-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.74
Rot. Bonds6

About N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (PubChem CID 118284889) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
PubChem CID118284889
Molecular FormulaC26H25N7O3S
Molecular Weight515.60 g/mol
Exact Mass515.17
IUPAC NameN-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
SMILESCC(=O)NC1CCN(C(=O)c2cccc(NC(=O)c3c(C)nsc3Nc3cnc4ccccc4n3)c2)C1
InChIInChI=1S/C26H25N7O3S/c1-15-23(25(37-32-15)31-22-13-27-20-8-3-4-9-21(20)30-22)24(35)29-18-7-5-6-17(12-18)26(36)33-11-10-19(14-33)28-16(2)34/h3-9,12-13,19H,10-11,14H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)
InChIKeyNLVYPVSUOJDZBO-UHFFFAOYSA-N
XLogP3.74
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (CID 118284889) is N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is CC(=O)NC1CCN(C(=O)c2cccc(NC(=O)c3c(C)nsc3Nc3cnc4ccccc4n3)c2)C1.
What is the InChIKey of N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is NLVYPVSUOJDZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3S/c1-15-23(25(37-32-15)31-22-13-27-20-8-3-4-9-21(20)30-22)24(35)29-18-7-5-6-17(12-18)26(36)33-11-10-19(14-33)28-16(2)34/h3-9,12-13,19H,10-11,14H2,1-2H3,(H,28,34)(H,29,35)(H,30,31).
What are the key properties of N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118284889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).