N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C16H22N2O4S — CID 7600681

IUPACN-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCCCCN(CC)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H22N2O4S/c1-3-5-11-17(4-2)15(19)10-12-18-16(20)13-8-6-7-9-14(13)23(18,21)22/h6-9H,3-5,10-12H2,1-2H3
InChIKeyIKXUICKHKCPTNK-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.87
Rot. Bonds7

About N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 7600681) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID7600681
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCCCCN(CC)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H22N2O4S/c1-3-5-11-17(4-2)15(19)10-12-18-16(20)13-8-6-7-9-14(13)23(18,21)22/h6-9H,3-5,10-12H2,1-2H3
InChIKeyIKXUICKHKCPTNK-UHFFFAOYSA-N
XLogP1.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 44922130
(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584639
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132947047
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
(2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide
CID 100571308
(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100590534
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 7600681) is N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CCCCN(CC)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is IKXUICKHKCPTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-3-5-11-17(4-2)15(19)10-12-18-16(20)13-8-6-7-9-14(13)23(18,21)22/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 338.43 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7600681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).