(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide

C22H28N4O4 — CID 142754626

IUPAC(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(NC2CCC(O)CC2)c(N2C(=O)CC[C@H]2C(N)=O)c1
InChIInChI=1S/C22H28N4O4/c1-12-21(13(2)30-25-12)14-3-8-17(24-15-4-6-16(27)7-5-15)19(11-14)26-18(22(23)29)9-10-20(26)28/h3,8,11,15-16,18,24,27H,4-7,9-10H2,1-2H3,(H2,23,29)/t15?,16?,18-/m0/s1
InChIKeyZIDFGXBFIVZYMY-HTWSVDAQSA-N
MW412.49 g/mol
LogP2.65
Rot. Bonds5

About (2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide

(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 142754626) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID142754626
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(NC2CCC(O)CC2)c(N2C(=O)CC[C@H]2C(N)=O)c1
InChIInChI=1S/C22H28N4O4/c1-12-21(13(2)30-25-12)14-3-8-17(24-15-4-6-16(27)7-5-15)19(11-14)26-18(22(23)29)9-10-20(26)28/h3,8,11,15-16,18,24,27H,4-7,9-10H2,1-2H3,(H2,23,29)/t15?,16?,18-/m0/s1
InChIKeyZIDFGXBFIVZYMY-HTWSVDAQSA-N
XLogP2.65
TPSA121.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
CID 142331175
(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 158457420
1-[5-bromo-2-[(4-hydroxy-4-methylcyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide
CID 153426411
(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 157306723
butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
CID 153410652
(2S)-1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 118705031
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxopropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 142331181
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one
CID 159728341

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide (CID 142754626) is (2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide is Cc1noc(C)c1-c1ccc(NC2CCC(O)CC2)c(N2C(=O)CC[C@H]2C(N)=O)c1.
What is the InChIKey of (2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is ZIDFGXBFIVZYMY-HTWSVDAQSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-12-21(13(2)30-25-12)14-3-8-17(24-15-4-6-16(27)7-5-15)19(11-14)26-18(22(23)29)9-10-20(26)28/h3,8,11,15-16,18,24,27H,4-7,9-10H2,1-2H3,(H2,23,29)/t15?,16?,18-/m0/s1.
What are the key properties of (2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 142754626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).