2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid

C25H28ClN5O4S — CID 172858933

IUPAC2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid
SMILESCNC(=O)CN1CCC(N)CC1.O=C(O)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H11ClN2O3S.C8H17N3O/c18-16-6-5-15(24-16)14-8-11(19-23-14)9-20-12-4-2-1-3-10(12)7-13(20)17(21)22;1-10-8(12)6-11-4-2-7(9)3-5-11/h1-8H,9H2,(H,21,22);7H,2-6,9H2,1H3,(H,10,12)
InChIKeyZCBKVXRJDKXCFX-UHFFFAOYSA-N
MW530.05 g/mol
LogP3.91
Rot. Bonds6

About 2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid

2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid (PubChem CID 172858933) has the molecular formula C25H28ClN5O4S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid
PubChem CID172858933
Molecular FormulaC25H28ClN5O4S
Molecular Weight530.05 g/mol
Exact Mass529.16
IUPAC Name2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid
SMILESCNC(=O)CN1CCC(N)CC1.O=C(O)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H11ClN2O3S.C8H17N3O/c18-16-6-5-15(24-16)14-8-11(19-23-14)9-20-12-4-2-1-3-10(12)7-13(20)17(21)22;1-10-8(12)6-11-4-2-7(9)3-5-11/h1-8H,9H2,(H,21,22);7H,2-6,9H2,1H3,(H,10,12)
InChIKeyZCBKVXRJDKXCFX-UHFFFAOYSA-N
XLogP3.91
TPSA126.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid (CID 172858933) is 2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid is CNC(=O)CN1CCC(N)CC1.O=C(O)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid?
The InChIKey is ZCBKVXRJDKXCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3S.C8H17N3O/c18-16-6-5-15(24-16)14-8-11(19-23-14)9-20-12-4-2-1-3-10(12)7-13(20)17(21)22;1-10-8(12)6-11-4-2-7(9)3-5-11/h1-8H,9H2,(H,21,22);7H,2-6,9H2,1H3,(H,10,12).
What are the key properties of 2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid?
2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid has a molecular weight of 530.05 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-N-methylacetamide;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 172858933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).