N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide

C21H23N7O3S — CID 142621117

IUPACN-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide
SMILESCCc1sc2cncn2c1C(O)c1cn(-c2ccc(NC(=O)N3CCOCC3)cc2)nn1
InChIInChI=1S/C21H23N7O3S/c1-2-17-19(27-13-22-11-18(27)32-17)20(29)16-12-28(25-24-16)15-5-3-14(4-6-15)23-21(30)26-7-9-31-10-8-26/h3-6,11-13,20,29H,2,7-10H2,1H3,(H,23,30)
InChIKeyXKGMJJOZGPWLLK-UHFFFAOYSA-N
MW453.53 g/mol
LogP2.48
Rot. Bonds5

About N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide

N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide (PubChem CID 142621117) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide
PubChem CID142621117
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC NameN-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide
SMILESCCc1sc2cncn2c1C(O)c1cn(-c2ccc(NC(=O)N3CCOCC3)cc2)nn1
InChIInChI=1S/C21H23N7O3S/c1-2-17-19(27-13-22-11-18(27)32-17)20(29)16-12-28(25-24-16)15-5-3-14(4-6-15)23-21(30)26-7-9-31-10-8-26/h3-6,11-13,20,29H,2,7-10H2,1H3,(H,23,30)
InChIKeyXKGMJJOZGPWLLK-UHFFFAOYSA-N
XLogP2.48
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide (CID 142621117) is N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide is CCc1sc2cncn2c1C(O)c1cn(-c2ccc(NC(=O)N3CCOCC3)cc2)nn1.
What is the InChIKey of N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide?
The InChIKey is XKGMJJOZGPWLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-2-17-19(27-13-22-11-18(27)32-17)20(29)16-12-28(25-24-16)15-5-3-14(4-6-15)23-21(30)26-7-9-31-10-8-26/h3-6,11-13,20,29H,2,7-10H2,1H3,(H,23,30).
What are the key properties of N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide?
N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-ethylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 142621117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).