N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

C27H29FN2O3S — CID 42342607

IUPACN-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)N(Cc1cccc(OCCc2ccccc2F)c1)[C@H]1CCCCNC1=O
InChIInChI=1S/C27H29FN2O3S/c1-19-13-16-34-25(19)27(32)30(24-11-4-5-14-29-26(24)31)18-20-7-6-9-22(17-20)33-15-12-21-8-2-3-10-23(21)28/h2-3,6-10,13,16-17,24H,4-5,11-12,14-15,18H2,1H3,(H,29,31)/t24-/m0/s1
InChIKeyCYQASKIYEGFURR-DEOSSOPVSA-N
MW480.61 g/mol
LogP5.13
Rot. Bonds8

About N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide (PubChem CID 42342607) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
PubChem CID42342607
Molecular FormulaC27H29FN2O3S
Molecular Weight480.61 g/mol
Exact Mass480.19
IUPAC NameN-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)N(Cc1cccc(OCCc2ccccc2F)c1)[C@H]1CCCCNC1=O
InChIInChI=1S/C27H29FN2O3S/c1-19-13-16-34-25(19)27(32)30(24-11-4-5-14-29-26(24)31)18-20-7-6-9-22(17-20)33-15-12-21-8-2-3-10-23(21)28/h2-3,6-10,13,16-17,24H,4-5,11-12,14-15,18H2,1H3,(H,29,31)/t24-/m0/s1
InChIKeyCYQASKIYEGFURR-DEOSSOPVSA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 42210590
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzamide
CID 42699399
N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 42439205
2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 91247038
N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 42347014
2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42484281
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45220485
2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 45225585
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3,4-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42428933
3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 42484368
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 45228794
N-cyclopropyl-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-5-methylthiophene-2-carboxamide
CID 25290549

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide (CID 42342607) is N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide is Cc1ccsc1C(=O)N(Cc1cccc(OCCc2ccccc2F)c1)[C@H]1CCCCNC1=O.
What is the InChIKey of N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide?
The InChIKey is CYQASKIYEGFURR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-19-13-16-34-25(19)27(32)30(24-11-4-5-14-29-26(24)31)18-20-7-6-9-22(17-20)33-15-12-21-8-2-3-10-23(21)28/h2-3,6-10,13,16-17,24H,4-5,11-12,14-15,18H2,1H3,(H,29,31)/t24-/m0/s1.
What are the key properties of N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide?
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42342607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).