N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide

C20H20ClN5O2S — CID 140578045

IUPACN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide
SMILESO=C(NC(Oc1cccnc1)c1nc(-c2ccc(Cl)cc2)cs1)N1CCNCC1
InChIInChI=1S/C20H20ClN5O2S/c21-15-5-3-14(4-6-15)17-13-29-19(24-17)18(28-16-2-1-7-23-12-16)25-20(27)26-10-8-22-9-11-26/h1-7,12-13,18,22H,8-11H2,(H,25,27)
InChIKeyPEGVWFDAALYKNQ-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.55
Rot. Bonds5

About N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide

N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide (PubChem CID 140578045) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide
PubChem CID140578045
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC NameN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide
SMILESO=C(NC(Oc1cccnc1)c1nc(-c2ccc(Cl)cc2)cs1)N1CCNCC1
InChIInChI=1S/C20H20ClN5O2S/c21-15-5-3-14(4-6-15)17-13-29-19(24-17)18(28-16-2-1-7-23-12-16)25-20(27)26-10-8-22-9-11-26/h1-7,12-13,18,22H,8-11H2,(H,25,27)
InChIKeyPEGVWFDAALYKNQ-UHFFFAOYSA-N
XLogP3.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The IUPAC name of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide (CID 140578045) is N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide is O=C(NC(Oc1cccnc1)c1nc(-c2ccc(Cl)cc2)cs1)N1CCNCC1.
What is the InChIKey of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The InChIKey is PEGVWFDAALYKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c21-15-5-3-14(4-6-15)17-13-29-19(24-17)18(28-16-2-1-7-23-12-16)25-20(27)26-10-8-22-9-11-26/h1-7,12-13,18,22H,8-11H2,(H,25,27).
What are the key properties of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-pyridin-3-yloxymethyl]piperazine-1-carboxamide is sourced from PubChem (CID 140578045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).