2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

C27H30FN3O4S — CID 26348741

IUPAC2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESCOc1cc(CN(C(=O)c2ccccc2F)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C
InChIInChI=1S/C27H30FN3O4S/c1-18-25(36-17-30-18)12-14-35-23-11-10-19(15-24(23)34-2)16-31(22-9-5-6-13-29-26(22)32)27(33)20-7-3-4-8-21(20)28/h3-4,7-8,10-11,15,17,22H,5-6,9,12-14,16H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyXSOUXNQVHMUVNM-QFIPXVFZSA-N
MW511.62 g/mol
LogP4.53
Rot. Bonds9

About 2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide (PubChem CID 26348741) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
PubChem CID26348741
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESCOc1cc(CN(C(=O)c2ccccc2F)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C
InChIInChI=1S/C27H30FN3O4S/c1-18-25(36-17-30-18)12-14-35-23-11-10-19(15-24(23)34-2)16-31(22-9-5-6-13-29-26(22)32)27(33)20-7-3-4-8-21(20)28/h3-4,7-8,10-11,15,17,22H,5-6,9,12-14,16H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyXSOUXNQVHMUVNM-QFIPXVFZSA-N
XLogP4.53
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide (CID 26348741) is 2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide is COc1cc(CN(C(=O)c2ccccc2F)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C.
What is the InChIKey of 2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The InChIKey is XSOUXNQVHMUVNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-18-25(36-17-30-18)12-14-35-23-11-10-19(15-24(23)34-2)16-31(22-9-5-6-13-29-26(22)32)27(33)20-7-3-4-8-21(20)28/h3-4,7-8,10-11,15,17,22H,5-6,9,12-14,16H2,1-2H3,(H,29,32)/t22-/m0/s1.
What are the key properties of 2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide has a molecular weight of 511.62 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide is sourced from PubChem (CID 26348741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).