(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

C39H53N9O8S2 — CID 159628471

IUPAC(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
SMILESCc1noc(C)c1-c1ccc(NC2CCN(S(C)(=O)=O)CC2)c(N)c1.Cc1noc(C)c1-c1ccc(NC2CCN(S(C)(=O)=O)CC2)c(NC(=O)[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C22H29N5O5S.C17H24N4O3S/c1-13-21(14(2)32-26-13)15-4-5-17(23-16-8-10-27(11-9-16)33(3,30)31)19(12-15)25-22(29)18-6-7-20(28)24-18;1-11-17(12(2)24-20-11)13-4-5-16(15(18)10-13)19-14-6-8-21(9-7-14)25(3,22)23/h4-5,12,16,18,23H,6-11H2,1-3H3,(H,24,28)(H,25,29);4-5,10,14,19H,6-9,18H2,1-3H3/t18-;/m0./s1
InChIKeyMOUPVMJQTSHWGM-FERBBOLQSA-N
MW840.04 g/mol
LogP4.39
Rot. Bonds10

About (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

(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 (PubChem CID 159628471) has the molecular formula C39H53N9O8S2 and a molecular weight of 840.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159628471
Molecular FormulaC39H53N9O8S2
Molecular Weight840.04 g/mol
Exact Mass839.35
IUPAC Name(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
SMILESCc1noc(C)c1-c1ccc(NC2CCN(S(C)(=O)=O)CC2)c(N)c1.Cc1noc(C)c1-c1ccc(NC2CCN(S(C)(=O)=O)CC2)c(NC(=O)[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C22H29N5O5S.C17H24N4O3S/c1-13-21(14(2)32-26-13)15-4-5-17(23-16-8-10-27(11-9-16)33(3,30)31)19(12-15)25-22(29)18-6-7-20(28)24-18;1-11-17(12(2)24-20-11)13-4-5-16(15(18)10-13)19-14-6-8-21(9-7-14)25(3,22)23/h4-5,12,16,18,23H,6-11H2,1-3H3,(H,24,28)(H,25,29);4-5,10,14,19H,6-9,18H2,1-3H3/t18-;/m0./s1
InChIKeyMOUPVMJQTSHWGM-FERBBOLQSA-N
XLogP4.39
TPSA235.10 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.04
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 153291191
(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
4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol
CID 134457385
4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol;ethane
CID 142331207
(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
butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
CID 153410652
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
4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine
CID 43628743
1-N-(3,3-difluorocyclopentyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine
CID 153291200

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(C)c1-c1ccc(NC2CCN(S(C)(=O)=O)CC2)c(N)c1.Cc1noc(C)c1-c1ccc(NC2CCN(S(C)(=O)=O)CC2)c(NC(=O)[C@@H]2CCC(=O)N2)c1.
What is the InChIKey of (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?
The InChIKey is MOUPVMJQTSHWGM-FERBBOLQSA-N. The full InChI is InChI=1S/C22H29N5O5S.C17H24N4O3S/c1-13-21(14(2)32-26-13)15-4-5-17(23-16-8-10-27(11-9-16)33(3,30)31)19(12-15)25-22(29)18-6-7-20(28)24-18;1-11-17(12(2)24-20-11)13-4-5-16(15(18)10-13)19-14-6-8-21(9-7-14)25(3,22)23/h4-5,12,16,18,23H,6-11H2,1-3H3,(H,24,28)(H,25,29);4-5,10,14,19H,6-9,18H2,1-3H3/t18-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 840.04 g/mol, XLogP of 4.39, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159628471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).