N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide

C29H25N3O3S — CID 112816133

IUPACN-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide
SMILESCCOc1ccc(N(C(=O)CCNC(=O)c2ccc3ccccc3c2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C29H25N3O3S/c1-2-35-24-15-13-23(14-16-24)32(29-31-25-9-5-6-10-26(25)36-29)27(33)17-18-30-28(34)22-12-11-20-7-3-4-8-21(20)19-22/h3-16,19H,2,17-18H2,1H3,(H,30,34)
InChIKeyQENUYWXUOKXGPM-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.33
Rot. Bonds8

About N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide

N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide (PubChem CID 112816133) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide
PubChem CID112816133
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC NameN-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide
SMILESCCOc1ccc(N(C(=O)CCNC(=O)c2ccc3ccccc3c2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C29H25N3O3S/c1-2-35-24-15-13-23(14-16-24)32(29-31-25-9-5-6-10-26(25)36-29)27(33)17-18-30-28(34)22-12-11-20-7-3-4-8-21(20)19-22/h3-16,19H,2,17-18H2,1H3,(H,30,34)
InChIKeyQENUYWXUOKXGPM-UHFFFAOYSA-N
XLogP6.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-methylpropanamide
CID 9208855
N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 55381075
N-[2-(4-ethoxyphenoxy)ethyl]naphthalene-2-carboxamide
CID 9022506
N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 24657044
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)oxolane-2-carboxamide
CID 75981701
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78775525
N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 24593276
(3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41214666
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]naphthalene-2-carboxamide
CID 44896323
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]naphthalene-2-carboxamide
CID 41026972
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 8696722
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55624087

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide (CID 112816133) is N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide is CCOc1ccc(N(C(=O)CCNC(=O)c2ccc3ccccc3c2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide?
The InChIKey is QENUYWXUOKXGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-2-35-24-15-13-23(14-16-24)32(29-31-25-9-5-6-10-26(25)36-29)27(33)17-18-30-28(34)22-12-11-20-7-3-4-8-21(20)19-22/h3-16,19H,2,17-18H2,1H3,(H,30,34).
What are the key properties of N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide?
N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide is sourced from PubChem (CID 112816133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).