N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide

C18H17N3O2S — CID 97057365

IUPACN-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESC#CC[C@@H](NC(=O)c1ccc(SCc2cccnc2)cc1)C(N)=O
InChIInChI=1S/C18H17N3O2S/c1-2-4-16(17(19)22)21-18(23)14-6-8-15(9-7-14)24-12-13-5-3-10-20-11-13/h1,3,5-11,16H,4,12H2,(H2,19,22)(H,21,23)/t16-/m1/s1
InChIKeyUGKHTDJADWMFND-MRXNPFEDSA-N
MW339.42 g/mol
LogP1.98
Rot. Bonds7

About N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide

N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide (PubChem CID 97057365) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
PubChem CID97057365
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESC#CC[C@@H](NC(=O)c1ccc(SCc2cccnc2)cc1)C(N)=O
InChIInChI=1S/C18H17N3O2S/c1-2-4-16(17(19)22)21-18(23)14-6-8-15(9-7-14)24-12-13-5-3-10-20-11-13/h1,3,5-11,16H,4,12H2,(H2,19,22)(H,21,23)/t16-/m1/s1
InChIKeyUGKHTDJADWMFND-MRXNPFEDSA-N
XLogP1.98
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 55877942
N-(4-hydroxy-2-methylpentyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 111448039
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 55691366
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 55847896
N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide
CID 171510007
N-(3-bromophenyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 38885627
4-(pyridin-3-ylmethylsulfanyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 39718608
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-pyridin-3-yloxybenzamide
CID 49083866
9-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]fluorene-2-carboxamide
CID 24620063
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 79024068
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 62727163

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide (CID 97057365) is N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide is C#CC[C@@H](NC(=O)c1ccc(SCc2cccnc2)cc1)C(N)=O.
What is the InChIKey of N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The InChIKey is UGKHTDJADWMFND-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-4-16(17(19)22)21-18(23)14-6-8-15(9-7-14)24-12-13-5-3-10-20-11-13/h1,3,5-11,16H,4,12H2,(H2,19,22)(H,21,23)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide has a molecular weight of 339.42 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 97057365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).