N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide

C20H19N5OS2 — CID 1017558

IUPACN-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cccnc1
InChIInChI=1S/C20H19N5OS2/c26-18(16-7-4-8-21-13-16)23-19(27)24-9-11-25(12-10-24)20-22-17(14-28-20)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,23,26,27)
InChIKeyNODIXDSVZGPEML-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.04
Rot. Bonds3

About N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide

N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide (PubChem CID 1017558) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide
PubChem CID1017558
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC NameN-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cccnc1
InChIInChI=1S/C20H19N5OS2/c26-18(16-7-4-8-21-13-16)23-19(27)24-9-11-25(12-10-24)20-22-17(14-28-20)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,23,26,27)
InChIKeyNODIXDSVZGPEML-UHFFFAOYSA-N
XLogP3.04
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 10074640
CID 10074640
CID 9952773
CID 9952773
CID 22282339
CID 22282339
CID 790259
CID 790259
CID 506605
CID 506605
CID 1114484
CID 1114484
CID 203433
CID 203433
CID 684716
CID 684716
CID 470733
CID 470733
CID 4119262
CID 4119262
CID 59974568
CID 59974568
CID 135567105
CID 135567105

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide (CID 1017558) is N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide is O=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cccnc1.
What is the InChIKey of N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide?
The InChIKey is NODIXDSVZGPEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c26-18(16-7-4-8-21-13-16)23-19(27)24-9-11-25(12-10-24)20-22-17(14-28-20)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H,23,26,27).
What are the key properties of N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide?
N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1017558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).