N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide

C21H17F2N3O2S — CID 8720364

IUPACN-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
SMILESN#Cc1ccsc1NC(=O)CN[C@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2N3O2S/c22-21(23)28-17-8-6-15(7-9-17)19(14-4-2-1-3-5-14)25-13-18(27)26-20-16(12-24)10-11-29-20/h1-11,19,21,25H,13H2,(H,26,27)/t19-/m1/s1
InChIKeyIHCCQIHKZZMYAR-LJQANCHMSA-N
MW413.45 g/mol
LogP4.54
Rot. Bonds8

About N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide

N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide (PubChem CID 8720364) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
PubChem CID8720364
Molecular FormulaC21H17F2N3O2S
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
SMILESN#Cc1ccsc1NC(=O)CN[C@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2N3O2S/c22-21(23)28-17-8-6-15(7-9-17)19(14-4-2-1-3-5-14)25-13-18(27)26-20-16(12-24)10-11-29-20/h1-11,19,21,25H,13H2,(H,26,27)/t19-/m1/s1
InChIKeyIHCCQIHKZZMYAR-LJQANCHMSA-N
XLogP4.54
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393472
N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 9392522
N-(3-cyanothiophen-2-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998084
N-(3-acetylphenyl)-2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
CID 40894967
2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-N-prop-2-ynylacetamide
CID 8830778
2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8830920
2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 8830857
2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8996651
N-(3-cyanothiophen-2-yl)-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9136221
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996560
N-butyl-2-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
CID 18088700
4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 45313303

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide (CID 8720364) is N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide is N#Cc1ccsc1NC(=O)CN[C@H](c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide?
The InChIKey is IHCCQIHKZZMYAR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c22-21(23)28-17-8-6-15(7-9-17)19(14-4-2-1-3-5-14)25-13-18(27)26-20-16(12-24)10-11-29-20/h1-11,19,21,25H,13H2,(H,26,27)/t19-/m1/s1.
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide?
N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide has a molecular weight of 413.45 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide is sourced from PubChem (CID 8720364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).