[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone

C23H31N5O2S — CID 59275029

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone
SMILESCON=C(c1ccsc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C23H31N5O2S/c1-30-26-22(20-7-13-31-16-20)18-5-11-28(12-6-18)23(29)19-3-9-27(10-4-19)15-17-2-8-25-21(24)14-17/h2,7-8,13-14,16,18-19H,3-6,9-12,15H2,1H3,(H2,24,25)
InChIKeyNSSKFMQUKUIEKE-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.23
Rot. Bonds6

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone (PubChem CID 59275029) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone
PubChem CID59275029
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone
SMILESCON=C(c1ccsc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C23H31N5O2S/c1-30-26-22(20-7-13-31-16-20)18-5-11-28(12-6-18)23(29)19-3-9-27(10-4-19)15-17-2-8-25-21(24)14-17/h2,7-8,13-14,16,18-19H,3-6,9-12,15H2,1H3,(H2,24,25)
InChIKeyNSSKFMQUKUIEKE-UHFFFAOYSA-N
XLogP3.23
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone (CID 59275029) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone is CON=C(c1ccsc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone?
The InChIKey is NSSKFMQUKUIEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-30-26-22(20-7-13-31-16-20)18-5-11-28(12-6-18)23(29)19-3-9-27(10-4-19)15-17-2-8-25-21(24)14-17/h2,7-8,13-14,16,18-19H,3-6,9-12,15H2,1H3,(H2,24,25).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone has a molecular weight of 441.60 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone is sourced from PubChem (CID 59275029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).