N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide

C23H29N3O2S2 — CID 41346200

IUPACN-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCCN(CC)CCN(C(=O)CCSc1ccccc1)c1nc2cc(OC)ccc2s1
InChIInChI=1S/C23H29N3O2S2/c1-4-25(5-2)14-15-26(22(27)13-16-29-19-9-7-6-8-10-19)23-24-20-17-18(28-3)11-12-21(20)30-23/h6-12,17H,4-5,13-16H2,1-3H3
InChIKeyGIKPQZTUJRZVCK-UHFFFAOYSA-N
MW443.64 g/mol
LogP5.16
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide

N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (PubChem CID 41346200) has the molecular formula C23H29N3O2S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
PubChem CID41346200
Molecular FormulaC23H29N3O2S2
Molecular Weight443.64 g/mol
Exact Mass443.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCCN(CC)CCN(C(=O)CCSc1ccccc1)c1nc2cc(OC)ccc2s1
InChIInChI=1S/C23H29N3O2S2/c1-4-25(5-2)14-15-26(22(27)13-16-29-19-9-7-6-8-10-19)23-24-20-17-18(28-3)11-12-21(20)30-23/h6-12,17H,4-5,13-16H2,1-3H3
InChIKeyGIKPQZTUJRZVCK-UHFFFAOYSA-N
XLogP5.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride
CID 44930922
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7511811
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylsulfanylpropanamide
CID 29070129
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41346001
N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937615
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 16813049
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894449
N-[2-(diethylamino)ethyl]-2-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511805
2-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511771
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-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937645

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (CID 41346200) is N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is CCN(CC)CCN(C(=O)CCSc1ccccc1)c1nc2cc(OC)ccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The InChIKey is GIKPQZTUJRZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S2/c1-4-25(5-2)14-15-26(22(27)13-16-29-19-9-7-6-8-10-19)23-24-20-17-18(28-3)11-12-21(20)30-23/h6-12,17H,4-5,13-16H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide has a molecular weight of 443.64 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 41346200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).