(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide

C20H22N2O3S — CID 33261852

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
SMILESCc1ccsc1CNC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22N2O3S/c1-12(2)10-16(18(23)21-11-17-13(3)8-9-26-17)22-19(24)14-6-4-5-7-15(14)20(22)25/h4-9,12,16H,10-11H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyNNACLFQLKHIEQR-INIZCTEOSA-N
MW370.47 g/mol
LogP3.38
Rot. Bonds6

About (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide (PubChem CID 33261852) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
PubChem CID33261852
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
SMILESCc1ccsc1CNC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22N2O3S/c1-12(2)10-16(18(23)21-11-17-13(3)8-9-26-17)22-19(24)14-6-4-5-7-15(14)20(22)25/h4-9,12,16H,10-11H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyNNACLFQLKHIEQR-INIZCTEOSA-N
XLogP3.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 112502119
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]pentanamide
CID 86776780
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)-4-methylpentanamide
CID 110418001
2-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)-4-methylpentanamide
CID 19167534
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115588265
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2420991
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethylphenyl)-4-methylpentanamide
CID 7067644
(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 39966068
(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1217246
2-(1,3-dioxoisoindol-2-yl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-methylpentanamide
CID 55783577
(2S)-N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1112281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide (CID 33261852) is (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide is Cc1ccsc1CNC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide?
The InChIKey is NNACLFQLKHIEQR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12(2)10-16(18(23)21-11-17-13(3)8-9-26-17)22-19(24)14-6-4-5-7-15(14)20(22)25/h4-9,12,16H,10-11H2,1-3H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide has a molecular weight of 370.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide is sourced from PubChem (CID 33261852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).