N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride

C24H32ClN3OS2 — CID 44937441

IUPACN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCCSc1ccccc1)c1nc2c(C)cccc2s1.Cl
InChIInChI=1S/C24H31N3OS2.ClH/c1-4-26(5-2)16-17-27(24-25-23-19(3)11-9-14-21(23)30-24)22(28)15-10-18-29-20-12-7-6-8-13-20;/h6-9,11-14H,4-5,10,15-18H2,1-3H3;1H
InChIKeyBLONORWPMASJQC-UHFFFAOYSA-N
MW478.13 g/mol
LogP6.27
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride (PubChem CID 44937441) has the molecular formula C24H32ClN3OS2 and a molecular weight of 478.13 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
PubChem CID44937441
Molecular FormulaC24H32ClN3OS2
Molecular Weight478.13 g/mol
Exact Mass477.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCCSc1ccccc1)c1nc2c(C)cccc2s1.Cl
InChIInChI=1S/C24H31N3OS2.ClH/c1-4-26(5-2)16-17-27(24-25-23-19(3)11-9-14-21(23)30-24)22(28)15-10-18-29-20-12-7-6-8-13-20;/h6-9,11-14H,4-5,10,15-18H2,1-3H3;1H
InChIKeyBLONORWPMASJQC-UHFFFAOYSA-N
XLogP6.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.13
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927668
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
CID 44937443
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 7512310
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085561
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937642
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937645
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511487
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41345584
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 41085454
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
CID 44947446
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928140
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937542

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride (CID 44937441) is N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride is CCN(CC)CCN(C(=O)CCCSc1ccccc1)c1nc2c(C)cccc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
The InChIKey is BLONORWPMASJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS2.ClH/c1-4-26(5-2)16-17-27(24-25-23-19(3)11-9-14-21(23)30-24)22(28)15-10-18-29-20-12-7-6-8-13-20;/h6-9,11-14H,4-5,10,15-18H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride has a molecular weight of 478.13 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 44937441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).