N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide

C30H34N4O3S — CID 121439018

IUPACN-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide
SMILESNC1(c2ccc(-c3cnc(NC(=O)CC4CCC(N5CCOC5=O)CC4)cc3-c3ccsc3)cc2)CCC1
InChIInChI=1S/C30H34N4O3S/c31-30(11-1-12-30)23-6-4-21(5-7-23)26-18-32-27(17-25(26)22-10-15-38-19-22)33-28(35)16-20-2-8-24(9-3-20)34-13-14-37-29(34)36/h4-7,10,15,17-20,24H,1-3,8-9,11-14,16,31H2,(H,32,33,35)
InChIKeyNDENMFCKBSVVFC-UHFFFAOYSA-N
MW530.69 g/mol
LogP6.15
Rot. Bonds7

About N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide

N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide (PubChem CID 121439018) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide
PubChem CID121439018
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC NameN-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide
SMILESNC1(c2ccc(-c3cnc(NC(=O)CC4CCC(N5CCOC5=O)CC4)cc3-c3ccsc3)cc2)CCC1
InChIInChI=1S/C30H34N4O3S/c31-30(11-1-12-30)23-6-4-21(5-7-23)26-18-32-27(17-25(26)22-10-15-38-19-22)33-28(35)16-20-2-8-24(9-3-20)34-13-14-37-29(34)36/h4-7,10,15,17-20,24H,1-3,8-9,11-14,16,31H2,(H,32,33,35)
InChIKeyNDENMFCKBSVVFC-UHFFFAOYSA-N
XLogP6.15
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide?
The IUPAC name of N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide (CID 121439018) is N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide.
What is the SMILES notation for N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide?
The canonical SMILES for N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide is NC1(c2ccc(-c3cnc(NC(=O)CC4CCC(N5CCOC5=O)CC4)cc3-c3ccsc3)cc2)CCC1.
What is the InChIKey of N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide?
The InChIKey is NDENMFCKBSVVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c31-30(11-1-12-30)23-6-4-21(5-7-23)26-18-32-27(17-25(26)22-10-15-38-19-22)33-28(35)16-20-2-8-24(9-3-20)34-13-14-37-29(34)36/h4-7,10,15,17-20,24H,1-3,8-9,11-14,16,31H2,(H,32,33,35).
What are the key properties of N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide?
N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide has a molecular weight of 530.69 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]-2-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]acetamide is sourced from PubChem (CID 121439018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).