4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine

C18H25N5OS — CID 139599301

IUPAC4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine
SMILESc1sc(N2CCOCC2)nc1-c1nnc2n1CC1(CCCCCC1)C2
InChIInChI=1S/C18H25N5OS/c1-2-4-6-18(5-3-1)11-15-20-21-16(23(15)13-18)14-12-25-17(19-14)22-7-9-24-10-8-22/h12H,1-11,13H2
InChIKeyAYXXHAFLVWHKDP-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.13
Rot. Bonds2

About 4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine

4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine (PubChem CID 139599301) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine.

Molecular Properties

Compound Name4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine
PubChem CID139599301
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine
SMILESc1sc(N2CCOCC2)nc1-c1nnc2n1CC1(CCCCCC1)C2
InChIInChI=1S/C18H25N5OS/c1-2-4-6-18(5-3-1)11-15-20-21-16(23(15)13-18)14-12-25-17(19-14)22-7-9-24-10-8-22/h12H,1-11,13H2
InChIKeyAYXXHAFLVWHKDP-UHFFFAOYSA-N
XLogP3.13
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]morpholine;hydrochloride
CID 72720133
5-ethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
CID 138379964
4-[4-(2,4,5-triazatetracyclo[7.3.1.17,11.02,6]tetradeca-3,5-dien-3-yl)-1,3-thiazol-2-yl]morpholine
CID 138808844
4-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]morpholine
CID 174341504
4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]morpholine
CID 167843609
2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)aniline
CID 167513347
4-[4-(5-bromo-2-pyridinyl)-1,3-thiazol-2-yl]morpholine
CID 122154769
(5S)-5-benzyl-7-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 165419847
(5R)-5-benzyl-7-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164690921
1-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-3-spiro[3.3]heptan-2-ylurea
CID 166240344
4-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]morpholine
CID 43001422
4-[4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazol-2-yl]morpholine
CID 32951384

Frequently Asked Questions

What is the IUPAC name of 4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine?
The IUPAC name of 4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine (CID 139599301) is 4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine.
What is the SMILES notation for 4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine?
The canonical SMILES for 4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine is c1sc(N2CCOCC2)nc1-c1nnc2n1CC1(CCCCCC1)C2.
What is the InChIKey of 4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine?
The InChIKey is AYXXHAFLVWHKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-2-4-6-18(5-3-1)11-15-20-21-16(23(15)13-18)14-12-25-17(19-14)22-7-9-24-10-8-22/h12H,1-11,13H2.
What are the key properties of 4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine?
4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine has a molecular weight of 359.50 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,1'-cycloheptane]-3-yl-1,3-thiazol-2-yl)morpholine is sourced from PubChem (CID 139599301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).