[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

C21H30N4OS — CID 26142283

IUPAC[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESCCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCc1cccs1)C2
InChIInChI=1S/C21H30N4OS/c1-2-25-19-9-8-16(22-11-10-17-7-6-14-27-17)15-18(19)20(23-25)21(26)24-12-4-3-5-13-24/h6-7,14,16,22H,2-5,8-13,15H2,1H3/t16-/m1/s1
InChIKeyXABGGQIWWKTPNR-MRXNPFEDSA-N
MW386.57 g/mol
LogP3.28
Rot. Bonds6

About [(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 26142283) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is [(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID26142283
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESCCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCc1cccs1)C2
InChIInChI=1S/C21H30N4OS/c1-2-25-19-9-8-16(22-11-10-17-7-6-14-27-17)15-18(19)20(23-25)21(26)24-12-4-3-5-13-24/h6-7,14,16,22H,2-5,8-13,15H2,1H3/t16-/m1/s1
InChIKeyXABGGQIWWKTPNR-MRXNPFEDSA-N
XLogP3.28
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164738
azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161970
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
[1-ethyl-5-[methyl(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45164597
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162740
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
morpholin-4-yl-[(5S)-1-propyl-5-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26231913
[5-(cyclooctylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45165260
azepan-1-yl-[(5R)-5-(cyclopentylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26228789
[(5S)-1-ethyl-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26227307
[1-ethyl-5-(furan-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45164963
piperidin-1-yl-[1-propyl-5-(2-pyridin-3-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45159093

Frequently Asked Questions

What is the IUPAC name of [(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 26142283) is [(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCc1cccs1)C2.
What is the InChIKey of [(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is XABGGQIWWKTPNR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-2-25-19-9-8-16(22-11-10-17-7-6-14-27-17)15-18(19)20(23-25)21(26)24-12-4-3-5-13-24/h6-7,14,16,22H,2-5,8-13,15H2,1H3/t16-/m1/s1.
What are the key properties of [(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 386.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 26142283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).