N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide

C26H22N4O4S — CID 92746210

IUPACN-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide
SMILESCC[C@@H](C(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1)N1C(=O)COc2ccccc21
InChIInChI=1S/C26H22N4O4S/c1-2-19(30-20-10-6-7-11-21(20)34-15-23(30)31)25(33)27-17-12-13-18-22(14-17)35-26(28-18)29-24(32)16-8-4-3-5-9-16/h3-14,19H,2,15H2,1H3,(H,27,33)(H,28,29,32)/t19-/m0/s1
InChIKeyBFWHFVFYJSPWJB-IBGZPJMESA-N
MW486.55 g/mol
LogP4.69
Rot. Bonds6

About N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide

N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 92746210) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide
PubChem CID92746210
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC NameN-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide
SMILESCC[C@@H](C(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1)N1C(=O)COc2ccccc21
InChIInChI=1S/C26H22N4O4S/c1-2-19(30-20-10-6-7-11-21(20)34-15-23(30)31)25(33)27-17-12-13-18-22(14-17)35-26(28-18)29-24(32)16-8-4-3-5-9-16/h3-14,19H,2,15H2,1H3,(H,27,33)(H,28,29,32)/t19-/m0/s1
InChIKeyBFWHFVFYJSPWJB-IBGZPJMESA-N
XLogP4.69
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46290901
N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
N-[2-(naphthalene-2-carbonylamino)-1,3-benzothiazol-6-yl]naphthalene-2-carboxamide
CID 4025738
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17448144
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 24627839
N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
CID 46290848
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5104279
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325858
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096301

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide (CID 92746210) is N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide is CC[C@@H](C(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1)N1C(=O)COc2ccccc21.
What is the InChIKey of N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is BFWHFVFYJSPWJB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-2-19(30-20-10-6-7-11-21(20)34-15-23(30)31)25(33)27-17-12-13-18-22(14-17)35-26(28-18)29-24(32)16-8-4-3-5-9-16/h3-14,19H,2,15H2,1H3,(H,27,33)(H,28,29,32)/t19-/m0/s1.
What are the key properties of N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide?
N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 486.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]amino]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 92746210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).