1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine

C26H31ClN4O4S — CID 172709954

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(N)CC1.COc1ccc2c(c1)cc(C(=O)O)n2Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C18H13ClN2O4S.C8H18N2/c1-24-12-2-3-13-10(6-12)7-14(18(22)23)21(13)9-11-8-15(25-20-11)16-4-5-17(19)26-16;1-7(2)10-5-3-8(9)4-6-10/h2-8H,9H2,1H3,(H,22,23);7-8H,3-6,9H2,1-2H3
InChIKeyFCPHXDQMELHDRT-UHFFFAOYSA-N
MW531.08 g/mol
LogP5.58
Rot. Bonds6

About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine (PubChem CID 172709954) has the molecular formula C26H31ClN4O4S and a molecular weight of 531.08 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine
PubChem CID172709954
Molecular FormulaC26H31ClN4O4S
Molecular Weight531.08 g/mol
Exact Mass530.18
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(N)CC1.COc1ccc2c(c1)cc(C(=O)O)n2Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C18H13ClN2O4S.C8H18N2/c1-24-12-2-3-13-10(6-12)7-14(18(22)23)21(13)9-11-8-15(25-20-11)16-4-5-17(19)26-16;1-7(2)10-5-3-8(9)4-6-10/h2-8H,9H2,1H3,(H,22,23);7-8H,3-6,9H2,1-2H3
InChIKeyFCPHXDQMELHDRT-UHFFFAOYSA-N
XLogP5.58
TPSA106.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate
CID 11455950
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
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2-methoxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-c]pyridine-2-carboxamide;hydrochloride
CID 86595864
2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate
CID 68561813
2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid
CID 20801168
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-methylindol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 90309447
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide
CID 20801125
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate
CID 69037681
[3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfonylimidazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 69112254
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
CID 68808223
2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
CID 67012776
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-N-methoxy-3-N-(1-propan-2-ylpiperidin-4-yl)indazole-3,5-dicarboxamide
CID 11353459

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine (CID 172709954) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine is CC(C)N1CCC(N)CC1.COc1ccc2c(c1)cc(C(=O)O)n2Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine?
The InChIKey is FCPHXDQMELHDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S.C8H18N2/c1-24-12-2-3-13-10(6-12)7-14(18(22)23)21(13)9-11-8-15(25-20-11)16-4-5-17(19)26-16;1-7(2)10-5-3-8(9)4-6-10/h2-8H,9H2,1H3,(H,22,23);7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine has a molecular weight of 531.08 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 172709954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).