5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one

C45H48F6N6O4S2 — CID 148929519

IUPAC5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
SMILESCOc1ccc(-c2csc(Nc3ccc(OCCCCCCCCCCCCCCOc4ccc(Nc5nc(-c6ccc(=O)[nH]c6)cs5)cc4C(F)(F)F)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C45H48F6N6O4S2/c1-59-41-21-15-31(27-53-41)37-29-63-43(57-37)55-33-17-19-39(35(25-33)45(49,50)51)61-23-13-11-9-7-5-3-2-4-6-8-10-12-22-60-38-18-16-32(24-34(38)44(46,47)48)54-42-56-36(28-62-42)30-14-20-40(58)52-26-30/h14-21,24-29H,2-13,22-23H2,1H3,(H,52,58)(H,54,56)(H,55,57)
InChIKeyPLQZGBMPUKYSJK-UHFFFAOYSA-N
MW915.04 g/mol
LogP13.69
Rot. Bonds24

About 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one

5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one (PubChem CID 148929519) has the molecular formula C45H48F6N6O4S2 and a molecular weight of 915.04 g/mol. Its IUPAC name is 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
PubChem CID148929519
Molecular FormulaC45H48F6N6O4S2
Molecular Weight915.04 g/mol
Exact Mass914.31
IUPAC Name5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
SMILESCOc1ccc(-c2csc(Nc3ccc(OCCCCCCCCCCCCCCOc4ccc(Nc5nc(-c6ccc(=O)[nH]c6)cs5)cc4C(F)(F)F)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C45H48F6N6O4S2/c1-59-41-21-15-31(27-53-41)37-29-63-43(57-37)55-33-17-19-39(35(25-33)45(49,50)51)61-23-13-11-9-7-5-3-2-4-6-8-10-12-22-60-38-18-16-32(24-34(38)44(46,47)48)54-42-56-36(28-62-42)30-14-20-40(58)52-26-30/h14-21,24-29H,2-13,22-23H2,1H3,(H,52,58)(H,54,56)(H,55,57)
InChIKeyPLQZGBMPUKYSJK-UHFFFAOYSA-N
XLogP13.69
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.04
LogP ≤ 513.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one (CID 148929519) is 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one is COc1ccc(-c2csc(Nc3ccc(OCCCCCCCCCCCCCCOc4ccc(Nc5nc(-c6ccc(=O)[nH]c6)cs5)cc4C(F)(F)F)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The InChIKey is PLQZGBMPUKYSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F6N6O4S2/c1-59-41-21-15-31(27-53-41)37-29-63-43(57-37)55-33-17-19-39(35(25-33)45(49,50)51)61-23-13-11-9-7-5-3-2-4-6-8-10-12-22-60-38-18-16-32(24-34(38)44(46,47)48)54-42-56-36(28-62-42)30-14-20-40(58)52-26-30/h14-21,24-29H,2-13,22-23H2,1H3,(H,52,58)(H,54,56)(H,55,57).
What are the key properties of 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one has a molecular weight of 915.04 g/mol, XLogP of 13.69, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 148929519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).