N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide

C21H28N2O4S — CID 91597441

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N1CCCC2OCC(=O)C21)c1ccsc1
InChIInChI=1S/C21H28N2O4S/c24-17-12-27-18-7-4-9-23(19(17)18)21(26)16(11-14-5-2-1-3-6-14)22-20(25)15-8-10-28-13-15/h8,10,13-14,16,18-19H,1-7,9,11-12H2,(H,22,25)/t16-,18?,19?/m0/s1
InChIKeyLYUZWOPLRRIUQJ-IVMQYODDSA-N
MW404.53 g/mol
LogP2.78
Rot. Bonds5

About N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide (PubChem CID 91597441) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide
PubChem CID91597441
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N1CCCC2OCC(=O)C21)c1ccsc1
InChIInChI=1S/C21H28N2O4S/c24-17-12-27-18-7-4-9-23(19(17)18)21(26)16(11-14-5-2-1-3-6-14)22-20(25)15-8-10-28-13-15/h8,10,13-14,16,18-19H,1-7,9,11-12H2,(H,22,25)/t16-,18?,19?/m0/s1
InChIKeyLYUZWOPLRRIUQJ-IVMQYODDSA-N
XLogP2.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide (CID 91597441) is N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)N1CCCC2OCC(=O)C21)c1ccsc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide?
The InChIKey is LYUZWOPLRRIUQJ-IVMQYODDSA-N. The full InChI is InChI=1S/C21H28N2O4S/c24-17-12-27-18-7-4-9-23(19(17)18)21(26)16(11-14-5-2-1-3-6-14)22-20(25)15-8-10-28-13-15/h8,10,13-14,16,18-19H,1-7,9,11-12H2,(H,22,25)/t16-,18?,19?/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 91597441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).