1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

C17H23N4O3S+ — CID 7647920

IUPAC1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C[NH+]3CCC(C(N)=O)CC3)sc2c1
InChIInChI=1S/C17H22N4O3S/c1-2-24-12-3-4-13-14(9-12)25-17(19-13)20-15(22)10-21-7-5-11(6-8-21)16(18)23/h3-4,9,11H,2,5-8,10H2,1H3,(H2,18,23)(H,19,20,22)/p+1
InChIKeyNBCRIHCHSFJKFT-UHFFFAOYSA-O
MW363.46 g/mol
LogP0.41
Rot. Bonds6

About 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 7647920) has the molecular formula C17H23N4O3S+ and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID7647920
Molecular FormulaC17H23N4O3S+
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC Name1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C[NH+]3CCC(C(N)=O)CC3)sc2c1
InChIInChI=1S/C17H22N4O3S/c1-2-24-12-3-4-13-14(9-12)25-17(19-13)20-15(22)10-21-7-5-11(6-8-21)16(18)23/h3-4,9,11H,2,5-8,10H2,1H3,(H2,18,23)(H,19,20,22)/p+1
InChIKeyNBCRIHCHSFJKFT-UHFFFAOYSA-O
XLogP0.41
TPSA98.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-piperidin-1-ium-1-ylacetamide
CID 7992190
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453
2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 6985910
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 167869533
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18556971
trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019883
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 7647920) is 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is CCOc1ccc2nc(NC(=O)C[NH+]3CCC(C(N)=O)CC3)sc2c1.
What is the InChIKey of 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is NBCRIHCHSFJKFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O3S/c1-2-24-12-3-4-13-14(9-12)25-17(19-13)20-15(22)10-21-7-5-11(6-8-21)16(18)23/h3-4,9,11H,2,5-8,10H2,1H3,(H2,18,23)(H,19,20,22)/p+1.
What are the key properties of 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7647920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).