[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate

C22H20F2N4O5S — CID 172994291

IUPAC[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate
SMILESCOc1c(F)ccc(C(=O)Nc2ccc3nc(NC(=O)OC(=O)N4CCCCC4)sc3c2)c1F
InChIInChI=1S/C22H20F2N4O5S/c1-32-18-14(23)7-6-13(17(18)24)19(29)25-12-5-8-15-16(11-12)34-20(26-15)27-21(30)33-22(31)28-9-3-2-4-10-28/h5-8,11H,2-4,9-10H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyLQCDHNKMPWDRJL-UHFFFAOYSA-N
MW490.49 g/mol
LogP4.99
Rot. Bonds4

About [6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate

[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate (PubChem CID 172994291) has the molecular formula C22H20F2N4O5S and a molecular weight of 490.49 g/mol. Its IUPAC name is [6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate.

Molecular Properties

Compound Name[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate
PubChem CID172994291
Molecular FormulaC22H20F2N4O5S
Molecular Weight490.49 g/mol
Exact Mass490.11
IUPAC Name[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate
SMILESCOc1c(F)ccc(C(=O)Nc2ccc3nc(NC(=O)OC(=O)N4CCCCC4)sc3c2)c1F
InChIInChI=1S/C22H20F2N4O5S/c1-32-18-14(23)7-6-13(17(18)24)19(29)25-12-5-8-15-16(11-12)34-20(26-15)27-21(30)33-22(31)28-9-3-2-4-10-28/h5-8,11H,2-4,9-10H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyLQCDHNKMPWDRJL-UHFFFAOYSA-N
XLogP4.99
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 2596988
2-(ethylcarbamoylamino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide
CID 44454006
N-(6-methoxybenzo[d]thiazol-2-yl)-4-(piperidine-1-carbonyl)benzamide
CID 117941178
N1-benzyl-N4-(6-methoxybenzo[d]thiazol-2-yl)terephthalamide
CID 117948128
3-(6-Methoxy-1,3-benzothiazol-2-YL)-1-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-YL]urea
CID 20924372
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 2236478
N-(2-{[2-(2,3-Dihydro-1H-indol-1-YL)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-YL)-3-methoxybenzamide
CID 16015405
3-Methoxy-N-(2-{[2-(morpholin-4-YL)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-YL)benzamide
CID 16015524
1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 17223941

Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate?
The IUPAC name of [6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate (CID 172994291) is [6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate.
What is the SMILES notation for [6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate?
The canonical SMILES for [6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate is COc1c(F)ccc(C(=O)Nc2ccc3nc(NC(=O)OC(=O)N4CCCCC4)sc3c2)c1F.
What is the InChIKey of [6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate?
The InChIKey is LQCDHNKMPWDRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5S/c1-32-18-14(23)7-6-13(17(18)24)19(29)25-12-5-8-15-16(11-12)34-20(26-15)27-21(30)33-22(31)28-9-3-2-4-10-28/h5-8,11H,2-4,9-10H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of [6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate?
[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate has a molecular weight of 490.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]carbamoyl piperidine-1-carboxylate is sourced from PubChem (CID 172994291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).