N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C29H26FN7O4S — CID 178002103

IUPACN-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCN2c3ncc(-c4ccc(OC)c(Nc5ncc(C(=O)Nc6ccccc6F)s5)n4)cc3OC[C@H]2C1
InChIInChI=1S/C29H26FN7O4S/c1-3-25(38)36-10-11-37-18(15-36)16-41-23-12-17(13-31-27(23)37)20-8-9-22(40-2)26(33-20)35-29-32-14-24(42-29)28(39)34-21-7-5-4-6-19(21)30/h3-9,12-14,18H,1,10-11,15-16H2,2H3,(H,34,39)(H,32,33,35)/t18-/m1/s1
InChIKeyXSRWJEDQVAWKOV-GOSISDBHSA-N
MW587.64 g/mol
LogP4.34
Rot. Bonds7

About N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178002103) has the molecular formula C29H26FN7O4S and a molecular weight of 587.64 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID178002103
Molecular FormulaC29H26FN7O4S
Molecular Weight587.64 g/mol
Exact Mass587.18
IUPAC NameN-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCN2c3ncc(-c4ccc(OC)c(Nc5ncc(C(=O)Nc6ccccc6F)s5)n4)cc3OC[C@H]2C1
InChIInChI=1S/C29H26FN7O4S/c1-3-25(38)36-10-11-37-18(15-36)16-41-23-12-17(13-31-27(23)37)20-8-9-22(40-2)26(33-20)35-29-32-14-24(42-29)28(39)34-21-7-5-4-6-19(21)30/h3-9,12-14,18H,1,10-11,15-16H2,2H3,(H,34,39)(H,32,33,35)/t18-/m1/s1
InChIKeyXSRWJEDQVAWKOV-GOSISDBHSA-N
XLogP4.34
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide
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US20240000767, Example 145
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3-(2,6-difluorophenyl)-7-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
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3-(2,6-difluorophenyl)-7-(5-ethyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
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3-(2,6-difluorophenyl)-7-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178002103) is N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN2c3ncc(-c4ccc(OC)c(Nc5ncc(C(=O)Nc6ccccc6F)s5)n4)cc3OC[C@H]2C1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is XSRWJEDQVAWKOV-GOSISDBHSA-N. The full InChI is InChI=1S/C29H26FN7O4S/c1-3-25(38)36-10-11-37-18(15-36)16-41-23-12-17(13-31-27(23)37)20-8-9-22(40-2)26(33-20)35-29-32-14-24(42-29)28(39)34-21-7-5-4-6-19(21)30/h3-9,12-14,18H,1,10-11,15-16H2,2H3,(H,34,39)(H,32,33,35)/t18-/m1/s1.
What are the key properties of N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 587.64 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[3-methoxy-6-[(10R)-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178002103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).