4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide

C21H23N5O2S — CID 68584952

IUPAC4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide
SMILESCN[C@H]1CCN(c2c(-c3cccs3)c(C)c(C#N)c3nc(C(=O)N(C)C)oc23)C1
InChIInChI=1S/C21H23N5O2S/c1-12-14(10-22)17-19(28-20(24-17)21(27)25(3)4)18(16(12)15-6-5-9-29-15)26-8-7-13(11-26)23-2/h5-6,9,13,23H,7-8,11H2,1-4H3/t13-/m0/s1
InChIKeyRIVZSVMFHATYNH-ZDUSSCGKSA-N
MW409.52 g/mol
LogP3.24
Rot. Bonds4

About 4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide

4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide (PubChem CID 68584952) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide
PubChem CID68584952
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide
SMILESCN[C@H]1CCN(c2c(-c3cccs3)c(C)c(C#N)c3nc(C(=O)N(C)C)oc23)C1
InChIInChI=1S/C21H23N5O2S/c1-12-14(10-22)17-19(28-20(24-17)21(27)25(3)4)18(16(12)15-6-5-9-29-15)26-8-7-13(11-26)23-2/h5-6,9,13,23H,7-8,11H2,1-4H3/t13-/m0/s1
InChIKeyRIVZSVMFHATYNH-ZDUSSCGKSA-N
XLogP3.24
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 68587463
2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
CID 90839350
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 69195008
6-(3-aminophenyl)-2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 51042118
2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-ethyl-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68584869
4-[3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-ylpyrimidin-2-amine
CID 71427413
6-methyl-2-[3-(methylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 115300809
4-[(3R)-3-[(6-cyano-3-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146112150
N,N-dimethyl-6-[3-(methylamino)pyrrolidin-1-yl]pyridazine-3-carboxamide
CID 115300830
5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 154811224
2,6-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 113282062

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide?
The IUPAC name of 4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide (CID 68584952) is 4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for 4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide is CN[C@H]1CCN(c2c(-c3cccs3)c(C)c(C#N)c3nc(C(=O)N(C)C)oc23)C1.
What is the InChIKey of 4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide?
The InChIKey is RIVZSVMFHATYNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12-14(10-22)17-19(28-20(24-17)21(27)25(3)4)18(16(12)15-6-5-9-29-15)26-8-7-13(11-26)23-2/h5-6,9,13,23H,7-8,11H2,1-4H3/t13-/m0/s1.
What are the key properties of 4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide?
4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N,5-trimethyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-yl-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 68584952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).