N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide

C20H21N3O2S2 — CID 78810380

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
SMILESNC(=O)CSc1ccccc1NC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C20H21N3O2S2/c21-18(24)13-26-16-9-3-1-7-14(16)22-19(25)11-5-6-12-20-23-15-8-2-4-10-17(15)27-20/h1-4,7-10H,5-6,11-13H2,(H2,21,24)(H,22,25)
InChIKeyARLLKCTYPNBKAC-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.23
Rot. Bonds9

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide (PubChem CID 78810380) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
PubChem CID78810380
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
SMILESNC(=O)CSc1ccccc1NC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C20H21N3O2S2/c21-18(24)13-26-16-9-3-1-7-14(16)22-19(25)11-5-6-12-20-23-15-8-2-4-10-17(15)27-20/h1-4,7-10H,5-6,11-13H2,(H2,21,24)(H,22,25)
InChIKeyARLLKCTYPNBKAC-UHFFFAOYSA-N
XLogP4.23
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 26290774
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetamide
CID 9048856
4-(1,3-benzothiazol-2-yl)-N-[2-(difluoromethylsulfonyl)phenyl]butanamide
CID 55340208
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018
5-(1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-yl)pentanamide
CID 18192870
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide
CID 54925110

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide (CID 78810380) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide is NC(=O)CSc1ccccc1NC(=O)CCCCc1nc2ccccc2s1.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is ARLLKCTYPNBKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c21-18(24)13-26-16-9-3-1-7-14(16)22-19(25)11-5-6-12-20-23-15-8-2-4-10-17(15)27-20/h1-4,7-10H,5-6,11-13H2,(H2,21,24)(H,22,25).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 399.54 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-5-(1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 78810380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).