[3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone

C18H21F3N4O3S — CID 129211868

IUPAC[3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
SMILESCC(N)c1ncc(C(O)Nc2cc(C(=O)N3CCOCC3)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C18H21F3N4O3S/c1-10(22)16-23-9-14(29-16)15(26)24-13-7-11(6-12(8-13)18(19,20)21)17(27)25-2-4-28-5-3-25/h6-10,15,24,26H,2-5,22H2,1H3
InChIKeyBLCNDEGFWLGZCT-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.76
Rot. Bonds5

About [3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone

[3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone (PubChem CID 129211868) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is [3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
PubChem CID129211868
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name[3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
SMILESCC(N)c1ncc(C(O)Nc2cc(C(=O)N3CCOCC3)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C18H21F3N4O3S/c1-10(22)16-23-9-14(29-16)15(26)24-13-7-11(6-12(8-13)18(19,20)21)17(27)25-2-4-28-5-3-25/h6-10,15,24,26H,2-5,22H2,1H3
InChIKeyBLCNDEGFWLGZCT-UHFFFAOYSA-N
XLogP2.76
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(morpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]urea
CID 154061732
morpholin-4-yl-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109184685
N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 167362391
N-[3-acetamido-5-(morpholine-4-carbonyl)phenyl]acetamide
CID 18105348
N-[3-(4-aminopiperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119374898
1-morpholin-4-yl-2-[4-(trifluoromethyl)anilino]propan-1-one
CID 43084708
N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721508
[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252168
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 87607051
[5-chloro-6-[1-(5-methylthiophen-2-yl)ethylamino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 133273417
2,6-difluoro-4-(morpholine-4-carbonyl)benzamide
CID 68557409

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone (CID 129211868) is [3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone is CC(N)c1ncc(C(O)Nc2cc(C(=O)N3CCOCC3)cc(C(F)(F)F)c2)s1.
What is the InChIKey of [3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is BLCNDEGFWLGZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-10(22)16-23-9-14(29-16)15(26)24-13-7-11(6-12(8-13)18(19,20)21)17(27)25-2-4-28-5-3-25/h6-10,15,24,26H,2-5,22H2,1H3.
What are the key properties of [3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone?
[3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 430.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 129211868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).