N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide

C21H27N5O5S — CID 153291191

IUPACN-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(N[C@@H]2CCN(S(C)(=O)=O)C2)c(NC(=O)C2CCC(=O)N2)c1
InChIInChI=1S/C21H27N5O5S/c1-12-20(13(2)31-25-12)14-4-5-16(22-15-8-9-26(11-15)32(3,29)30)18(10-14)24-21(28)17-6-7-19(27)23-17/h4-5,10,15,17,22H,6-9,11H2,1-3H3,(H,23,27)(H,24,28)/t15-,17?/m1/s1
InChIKeyXXTIKUSHCPADNJ-LDCVWXEPSA-N
MW461.54 g/mol
LogP1.62
Rot. Bonds6

About N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide

N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 153291191) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID153291191
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC NameN-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(N[C@@H]2CCN(S(C)(=O)=O)C2)c(NC(=O)C2CCC(=O)N2)c1
InChIInChI=1S/C21H27N5O5S/c1-12-20(13(2)31-25-12)14-4-5-16(22-15-8-9-26(11-15)32(3,29)30)18(10-14)24-21(28)17-6-7-19(27)23-17/h4-5,10,15,17,22H,6-9,11H2,1-3H3,(H,23,27)(H,24,28)/t15-,17?/m1/s1
InChIKeyXXTIKUSHCPADNJ-LDCVWXEPSA-N
XLogP1.62
TPSA133.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine
CID 159628471
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 142331099
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 134457476
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 159187665
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxy-4-methylcyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 158748176
3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid
CID 154948569
tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
CID 175251520
(6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
CID 134457730
butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
CID 153410652
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 158763061
1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide
CID 142331126
3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide
CID 145173255

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide (CID 153291191) is N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide is Cc1noc(C)c1-c1ccc(N[C@@H]2CCN(S(C)(=O)=O)C2)c(NC(=O)C2CCC(=O)N2)c1.
What is the InChIKey of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is XXTIKUSHCPADNJ-LDCVWXEPSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-12-20(13(2)31-25-12)14-4-5-16(22-15-8-9-26(11-15)32(3,29)30)18(10-14)24-21(28)17-6-7-19(27)23-17/h4-5,10,15,17,22H,6-9,11H2,1-3H3,(H,23,27)(H,24,28)/t15-,17?/m1/s1.
What are the key properties of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 153291191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).