[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone

C24H34N6O2S — CID 59001127

IUPAC[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone
SMILESCON=C(c1csc(C)n1)C1CCN(C(=O)C2CCN([C@H](C)c3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C24H34N6O2S/c1-16(20-4-9-26-22(25)14-20)29-10-7-19(8-11-29)24(31)30-12-5-18(6-13-30)23(28-32-3)21-15-33-17(2)27-21/h4,9,14-16,18-19H,5-8,10-13H2,1-3H3,(H2,25,26)/t16-/m1/s1
InChIKeyKYUFMPXZIOYBFC-MRXNPFEDSA-N
MW470.64 g/mol
LogP3.49
Rot. Bonds6

About [1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone

[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone (PubChem CID 59001127) has the molecular formula C24H34N6O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is [1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone
PubChem CID59001127
Molecular FormulaC24H34N6O2S
Molecular Weight470.64 g/mol
Exact Mass470.25
IUPAC Name[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone
SMILESCON=C(c1csc(C)n1)C1CCN(C(=O)C2CCN([C@H](C)c3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C24H34N6O2S/c1-16(20-4-9-26-22(25)14-20)29-10-7-19(8-11-29)24(31)30-12-5-18(6-13-30)23(28-32-3)21-15-33-17(2)27-21/h4,9,14-16,18-19H,5-8,10-13H2,1-3H3,(H2,25,26)/t16-/m1/s1
InChIKeyKYUFMPXZIOYBFC-MRXNPFEDSA-N
XLogP3.49
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone (CID 59001127) is [1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone is CON=C(c1csc(C)n1)C1CCN(C(=O)C2CCN([C@H](C)c3ccnc(N)c3)CC2)CC1.
What is the InChIKey of [1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone?
The InChIKey is KYUFMPXZIOYBFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H34N6O2S/c1-16(20-4-9-26-22(25)14-20)29-10-7-19(8-11-29)24(31)30-12-5-18(6-13-30)23(28-32-3)21-15-33-17(2)27-21/h4,9,14-16,18-19H,5-8,10-13H2,1-3H3,(H2,25,26)/t16-/m1/s1.
What are the key properties of [1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone?
[1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone has a molecular weight of 470.64 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R)-1-(2-amino-4-pyridinyl)ethyl]piperidin-4-yl]-[4-[N-methoxy-C-(2-methyl-1,3-thiazol-4-yl)carbonimidoyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59001127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).