N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide

C18H17N5O2S — CID 55847896

IUPACN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESNC(=O)Cn1cc(NC(=O)c2ccc(SCc3cccnc3)cc2)cn1
InChIInChI=1S/C18H17N5O2S/c19-17(24)11-23-10-15(9-21-23)22-18(25)14-3-5-16(6-4-14)26-12-13-2-1-7-20-8-13/h1-10H,11-12H2,(H2,19,24)(H,22,25)
InChIKeyMXXIBSDONFYKLV-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.31
Rot. Bonds7

About N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide

N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide (PubChem CID 55847896) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
PubChem CID55847896
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC NameN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESNC(=O)Cn1cc(NC(=O)c2ccc(SCc3cccnc3)cc2)cn1
InChIInChI=1S/C18H17N5O2S/c19-17(24)11-23-10-15(9-21-23)22-18(25)14-3-5-16(6-4-14)26-12-13-2-1-7-20-8-13/h1-10H,11-12H2,(H2,19,24)(H,22,25)
InChIKeyMXXIBSDONFYKLV-UHFFFAOYSA-N
XLogP2.31
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]benzamide
CID 43705831
N-(3-bromophenyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 38885627
4-(5-methylpyrazol-1-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
CID 46669066
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-pyridin-4-yloxybenzamide
CID 75371124
9-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]fluorene-2-carboxamide
CID 24620063
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 47287779
2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid
CID 61017597
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-chloropyridine-4-carboxamide
CID 47287788
N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 97057365
4-(pyridin-3-ylmethylsulfanyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 39718608

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide (CID 55847896) is N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide is NC(=O)Cn1cc(NC(=O)c2ccc(SCc3cccnc3)cc2)cn1.
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The InChIKey is MXXIBSDONFYKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c19-17(24)11-23-10-15(9-21-23)22-18(25)14-3-5-16(6-4-14)26-12-13-2-1-7-20-8-13/h1-10H,11-12H2,(H2,19,24)(H,22,25).
What are the key properties of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide has a molecular weight of 367.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55847896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).