N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide

C23H21N5O3S — CID 142753623

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2nc3c(C)cccc3s2)n1
InChIInChI=1S/C23H21N5O3S/c1-13-7-6-10-18-19(13)26-23(32-18)28-17(11-14(2)27-28)22(31)25-16(20(29)21(24)30)12-15-8-4-3-5-9-15/h3-11,16H,12H2,1-2H3,(H2,24,30)(H,25,31)/t16-/m0/s1
InChIKeyIETKCQLJINYWEE-INIZCTEOSA-N
MW447.52 g/mol
LogP2.49
Rot. Bonds7

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 142753623) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
PubChem CID142753623
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2nc3c(C)cccc3s2)n1
InChIInChI=1S/C23H21N5O3S/c1-13-7-6-10-18-19(13)26-23(32-18)28-17(11-14(2)27-28)22(31)25-16(20(29)21(24)30)12-15-8-4-3-5-9-15/h3-11,16H,12H2,1-2H3,(H2,24,30)(H,25,31)/t16-/m0/s1
InChIKeyIETKCQLJINYWEE-INIZCTEOSA-N
XLogP2.49
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 142753808
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 142753634
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
CID 165387000
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 142316952
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397170
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 142753586
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807
2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide
CID 134397013
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397042
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 142753795
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 142753710
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397036

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide (CID 142753623) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2nc3c(C)cccc3s2)n1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The InChIKey is IETKCQLJINYWEE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-13-7-6-10-18-19(13)26-23(32-18)28-17(11-14(2)27-28)22(31)25-16(20(29)21(24)30)12-15-8-4-3-5-9-15/h3-11,16H,12H2,1-2H3,(H2,24,30)(H,25,31)/t16-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 142753623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).