N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride

C26H30ClN3O3S — CID 24761870

IUPACN-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(OC)cc2s1.Cl
InChIInChI=1S/C26H29N3O3S.ClH/c1-5-28(6-2)13-14-29(26-27-22-12-11-20(31-3)17-24(22)33-26)25(30)21-15-18-9-7-8-10-19(18)16-23(21)32-4;/h7-12,15-17H,5-6,13-14H2,1-4H3;1H
InChIKeyVKNJPLNFAQNPAN-UHFFFAOYSA-N
MW500.06 g/mol
LogP5.88
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride

N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride (PubChem CID 24761870) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
PubChem CID24761870
Molecular FormulaC26H30ClN3O3S
Molecular Weight500.06 g/mol
Exact Mass499.17
IUPAC NameN-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(OC)cc2s1.Cl
InChIInChI=1S/C26H29N3O3S.ClH/c1-5-28(6-2)13-14-29(26-27-22-12-11-20(31-3)17-24(22)33-26)25(30)21-15-18-9-7-8-10-19(18)16-23(21)32-4;/h7-12,15-17H,5-6,13-14H2,1-4H3;1H
InChIKeyVKNJPLNFAQNPAN-UHFFFAOYSA-N
XLogP5.88
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride (CID 24761870) is N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(OC)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride?
The InChIKey is VKNJPLNFAQNPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S.ClH/c1-5-28(6-2)13-14-29(26-27-22-12-11-20(31-3)17-24(22)33-26)25(30)21-15-18-9-7-8-10-19(18)16-23(21)32-4;/h7-12,15-17H,5-6,13-14H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride?
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride has a molecular weight of 500.06 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 24761870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).