(3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide

C18H32N6O2 — CID 126435582

IUPAC(3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide
SMILESCC(C)n1cc(CN(C)C(=O)NCCCN2CCC[C@H](C(N)=O)C2)cn1
InChIInChI=1S/C18H32N6O2/c1-14(2)24-12-15(10-21-24)11-22(3)18(26)20-7-5-9-23-8-4-6-16(13-23)17(19)25/h10,12,14,16H,4-9,11,13H2,1-3H3,(H2,19,25)(H,20,26)/t16-/m0/s1
InChIKeyPADWXQPGTXHXMT-INIZCTEOSA-N
MW364.49 g/mol
LogP1.19
Rot. Bonds8

About (3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide

(3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 126435582) has the molecular formula C18H32N6O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID126435582
Molecular FormulaC18H32N6O2
Molecular Weight364.49 g/mol
Exact Mass364.26
IUPAC Name(3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide
SMILESCC(C)n1cc(CN(C)C(=O)NCCCN2CCC[C@H](C(N)=O)C2)cn1
InChIInChI=1S/C18H32N6O2/c1-14(2)24-12-15(10-21-24)11-22(3)18(26)20-7-5-9-23-8-4-6-16(13-23)17(19)25/h10,12,14,16H,4-9,11,13H2,1-3H3,(H2,19,25)(H,20,26)/t16-/m0/s1
InChIKeyPADWXQPGTXHXMT-INIZCTEOSA-N
XLogP1.19
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[3-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide
CID 126440954
1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide
CID 110951080
1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 110951079
(3R)-1-[3-[[(2R)-2-(2-methylpropoxy)propanoyl]amino]propyl]piperidine-3-carboxamide
CID 100856545
(3R)-1-[3-[[(2S)-2-methylpentanoyl]amino]propyl]piperidine-3-carboxamide
CID 100840842
1-[3-(methylamino)propyl]piperidine-3-carboxamide
CID 61386237
(3R)-1-[3-[[2-(dimethylamino)phenyl]carbamoylamino]propyl]piperidine-3-carboxamide
CID 95350170
1-[3-[(5-fluoro-3-pyridinyl)carbamoylamino]propyl]piperidine-3-carboxamide
CID 118767012
1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111183828
N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 25376126
1-[2-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 75524212
1-[3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111703990

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide (CID 126435582) is (3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide is CC(C)n1cc(CN(C)C(=O)NCCCN2CCC[C@H](C(N)=O)C2)cn1.
What is the InChIKey of (3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is PADWXQPGTXHXMT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H32N6O2/c1-14(2)24-12-15(10-21-24)11-22(3)18(26)20-7-5-9-23-8-4-6-16(13-23)17(19)25/h10,12,14,16H,4-9,11,13H2,1-3H3,(H2,19,25)(H,20,26)/t16-/m0/s1.
What are the key properties of (3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide?
(3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 126435582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).