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

C21H26N4O5S — CID 134457476

IUPAC(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(NC2CCCS(=O)(=O)C2)c(NC(=O)[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C21H26N4O5S/c1-12-20(13(2)30-25-12)14-5-6-16(22-15-4-3-9-31(28,29)11-15)18(10-14)24-21(27)17-7-8-19(26)23-17/h5-6,10,15,17,22H,3-4,7-9,11H2,1-2H3,(H,23,26)(H,24,27)/t15?,17-/m0/s1
InChIKeyOFWRJIMBVXWXRM-LWKPJOBUSA-N
MW446.53 g/mol
LogP2.16
Rot. Bonds5

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

(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 134457476) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID134457476
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(NC2CCCS(=O)(=O)C2)c(NC(=O)[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C21H26N4O5S/c1-12-20(13(2)30-25-12)14-5-6-16(22-15-4-3-9-31(28,29)11-15)18(10-14)24-21(27)17-7-8-19(26)23-17/h5-6,10,15,17,22H,3-4,7-9,11H2,1-2H3,(H,23,26)(H,24,27)/t15?,17-/m0/s1
InChIKeyOFWRJIMBVXWXRM-LWKPJOBUSA-N
XLogP2.16
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide is Cc1noc(C)c1-c1ccc(NC2CCCS(=O)(=O)C2)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-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is OFWRJIMBVXWXRM-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-12-20(13(2)30-25-12)14-5-6-16(22-15-4-3-9-31(28,29)11-15)18(10-14)24-21(27)17-7-8-19(26)23-17/h5-6,10,15,17,22H,3-4,7-9,11H2,1-2H3,(H,23,26)(H,24,27)/t15?,17-/m0/s1.
What are the key properties of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 134457476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).