(3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

C19H28ClN5O2 — CID 97201196

IUPAC(3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccc(Cl)nc3)CC2)C1
InChIInChI=1S/C19H28ClN5O2/c1-22(2)19(27)25-7-3-4-16(14-25)18(26)24-10-8-23(9-11-24)13-15-5-6-17(20)21-12-15/h5-6,12,16H,3-4,7-11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyCINBUEBTIWECCN-INIZCTEOSA-N
MW393.92 g/mol
LogP1.77
Rot. Bonds3

About (3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

(3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 97201196) has the molecular formula C19H28ClN5O2 and a molecular weight of 393.92 g/mol. Its IUPAC name is (3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID97201196
Molecular FormulaC19H28ClN5O2
Molecular Weight393.92 g/mol
Exact Mass393.19
IUPAC Name(3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccc(Cl)nc3)CC2)C1
InChIInChI=1S/C19H28ClN5O2/c1-22(2)19(27)25-7-3-4-16(14-25)18(26)24-10-8-23(9-11-24)13-15-5-6-17(20)21-12-15/h5-6,12,16H,3-4,7-11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyCINBUEBTIWECCN-INIZCTEOSA-N
XLogP1.77
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(azepane-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
CID 60756295
methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 47030918
[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 134707551
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one
CID 97198726
(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-(cyclopentanecarbonyl)-N-methylpiperidine-3-sulfonamide
CID 97348392
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469
N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 78884393
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
1-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110344229

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide (CID 97201196) is (3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccc(Cl)nc3)CC2)C1.
What is the InChIKey of (3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is CINBUEBTIWECCN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28ClN5O2/c1-22(2)19(27)25-7-3-4-16(14-25)18(26)24-10-8-23(9-11-24)13-15-5-6-17(20)21-12-15/h5-6,12,16H,3-4,7-11,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
(3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 97201196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).