CID 177002302

C19H29BN2O3S+ — CID 177002302

IUPAC—
SMILES[B]=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(C)(C)CC1
InChIInChI=1S/C19H28BN2O3S/c1-13-12-26-17(18(20)25-5)16(13)21-15(24)11-22(10-14(2)23)8-6-19(3,4)7-9-22/h12H,6-11H2,1-5H3/p+1
InChIKeyXTTDZUIIAUPQPP-UHFFFAOYSA-O
MW376.33 g/mol
LogP2.51
Rot. Bonds7

About CID 177002302

CID 177002302 (PubChem CID 177002302) has the molecular formula C19H29BN2O3S+ and a molecular weight of 376.33 g/mol.

Molecular Properties

Compound NameCID 177002302
PubChem CID177002302
Molecular FormulaC19H29BN2O3S+
Molecular Weight376.33 g/mol
Exact Mass376.20
IUPAC Name—
SMILES[B]=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(C)(C)CC1
InChIInChI=1S/C19H28BN2O3S/c1-13-12-26-17(18(20)25-5)16(13)21-15(24)11-22(10-14(2)23)8-6-19(3,4)7-9-22/h12H,6-11H2,1-5H3/p+1
InChIKeyXTTDZUIIAUPQPP-UHFFFAOYSA-O
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-methyl-3-(2-piperidin-1-ylbutanoylamino)thiophene-2-carboxylate
CID 155322382
2-(4,4-dimethylpiperidin-1-yl)-N-[2-(hydroxymethyl)-4-methylthiophen-3-yl]acetamide
CID 176323565
Methyl 3-[[2-(4,4-dimethylpiperidin-1-yl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 176328965
Methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 177002242
CID 177002301
CID 177002301
N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]-2-pyrrolidin-1-ylacetamide
CID 177002330
Methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 177002256
2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide
CID 177002258
Methyl 3-[[2-[4-methoxy-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate
CID 177002314
CID 177002403
CID 177002403
Methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate
CID 177002449

Frequently Asked Questions

What is the IUPAC name of CID 177002302?
The IUPAC name of CID 177002302 (CID 177002302) is not available.
What is the SMILES notation for CID 177002302?
The canonical SMILES for CID 177002302 is [B]=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(C)(C)CC1.
What is the InChIKey of CID 177002302?
The InChIKey is XTTDZUIIAUPQPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28BN2O3S/c1-13-12-26-17(18(20)25-5)16(13)21-15(24)11-22(10-14(2)23)8-6-19(3,4)7-9-22/h12H,6-11H2,1-5H3/p+1.
What are the key properties of CID 177002302?
CID 177002302 has a molecular weight of 376.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177002302 is sourced from PubChem (CID 177002302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).