N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide

C21H29N5OS2 — CID 3223638

IUPACN-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
SMILESS=C(NCCCN1CCOCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C21H29N5OS2/c28-20(22-7-4-8-24-13-15-27-16-14-24)25-9-11-26(12-10-25)21-23-19(17-29-21)18-5-2-1-3-6-18/h1-3,5-6,17H,4,7-16H2,(H,22,28)
InChIKeyHHXJDHWPPOVQFY-UHFFFAOYSA-N
MW431.63 g/mol
LogP2.53
Rot. Bonds6

About N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide

N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide (PubChem CID 3223638) has the molecular formula C21H29N5OS2 and a molecular weight of 431.63 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
PubChem CID3223638
Molecular FormulaC21H29N5OS2
Molecular Weight431.63 g/mol
Exact Mass431.18
IUPAC NameN-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
SMILESS=C(NCCCN1CCOCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C21H29N5OS2/c28-20(22-7-4-8-24-13-15-27-16-14-24)25-9-11-26(12-10-25)21-23-19(17-29-21)18-5-2-1-3-6-18/h1-3,5-6,17H,4,7-16H2,(H,22,28)
InChIKeyHHXJDHWPPOVQFY-UHFFFAOYSA-N
XLogP2.53
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide (CID 3223638) is N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide is S=C(NCCCN1CCOCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The InChIKey is HHXJDHWPPOVQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS2/c28-20(22-7-4-8-24-13-15-27-16-14-24)25-9-11-26(12-10-25)21-23-19(17-29-21)18-5-2-1-3-6-18/h1-3,5-6,17H,4,7-16H2,(H,22,28).
What are the key properties of N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide has a molecular weight of 431.63 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 3223638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).