N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide

About N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide

N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 70031492) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
PubChem CID	70031492
Molecular Formula	C29H37FN6O5
Molecular Weight	568.65 g/mol
Exact Mass	568.28
IUPAC Name	N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
SMILES	C[C@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CN4CCCC4)n3)c(F)c2)CC1
InChI	InChI=1S/C29H37FN6O5/c1-21(31-28(37)25-7-4-17-40-25)29(38)36-14-5-12-34(15-16-36)13-6-18-39-22-8-9-23(24(30)19-22)27-32-26(41-33-27)20-35-10-2-3-11-35/h4,7-9,17,19,21H,2-3,5-6,10-16,18,20H2,1H3,(H,31,37)/t21-/m0/s1
InChIKey	CIAGSNLMOSLWEL-NRFANRHFSA-N
XLogP	3.19
TPSA	117.18 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide (CID 70031492) is N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide is C[C@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CN4CCCC4)n3)c(F)c2)CC1.

What is the InChIKey of N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The InChIKey is CIAGSNLMOSLWEL-NRFANRHFSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-21(31-28(37)25-7-4-17-40-25)29(38)36-14-5-12-34(15-16-36)13-6-18-39-22-8-9-23(24(30)19-22)27-32-26(41-33-27)20-35-10-2-3-11-35/h4,7-9,17,19,21H,2-3,5-6,10-16,18,20H2,1H3,(H,31,37)/t21-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide has a molecular weight of 568.65 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[3-[3-fluoro-4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 70031492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).