fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole

C21H25F4N5OS2 — CID 145285260

IUPACfluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole
SMILESFC(F)F.Fc1cc2c(cc1SNc1nccs1)OCCC2N1CCCCC1.c1cn[nH]c1
InChIInChI=1S/C17H20FN3OS2.C3H4N2.CHF3/c18-13-10-12-14(21-6-2-1-3-7-21)4-8-22-15(12)11-16(13)24-20-17-19-5-9-23-17;1-2-4-5-3-1;2-1(3)4/h5,9-11,14H,1-4,6-8H2,(H,19,20);1-3H,(H,4,5);1H
InChIKeyBBWFMRKADSVXLQ-UHFFFAOYSA-N
MW503.59 g/mol
LogP6.30
Rot. Bonds4

About fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole

fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole (PubChem CID 145285260) has the molecular formula C21H25F4N5OS2 and a molecular weight of 503.59 g/mol. Its IUPAC name is fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole.

Molecular Properties

Compound Namefluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole
PubChem CID145285260
Molecular FormulaC21H25F4N5OS2
Molecular Weight503.59 g/mol
Exact Mass503.14
IUPAC Namefluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole
SMILESFC(F)F.Fc1cc2c(cc1SNc1nccs1)OCCC2N1CCCCC1.c1cn[nH]c1
InChIInChI=1S/C17H20FN3OS2.C3H4N2.CHF3/c18-13-10-12-14(21-6-2-1-3-7-21)4-8-22-15(12)11-16(13)24-20-17-19-5-9-23-17;1-2-4-5-3-1;2-1(3)4/h5,9-11,14H,1-4,6-8H2,(H,19,20);1-3H,(H,4,5);1H
InChIKeyBBWFMRKADSVXLQ-UHFFFAOYSA-N
XLogP6.30
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole?
The IUPAC name of fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole (CID 145285260) is fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole.
What is the SMILES notation for fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole?
The canonical SMILES for fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole is FC(F)F.Fc1cc2c(cc1SNc1nccs1)OCCC2N1CCCCC1.c1cn[nH]c1.
What is the InChIKey of fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole?
The InChIKey is BBWFMRKADSVXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS2.C3H4N2.CHF3/c18-13-10-12-14(21-6-2-1-3-7-21)4-8-22-15(12)11-16(13)24-20-17-19-5-9-23-17;1-2-4-5-3-1;2-1(3)4/h5,9-11,14H,1-4,6-8H2,(H,19,20);1-3H,(H,4,5);1H.
What are the key properties of fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole?
fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole has a molecular weight of 503.59 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroform;N-[(6-fluoro-4-piperidin-1-yl-3,4-dihydro-2H-chromen-7-yl)sulfanyl]-1,3-thiazol-2-amine;1H-pyrazole is sourced from PubChem (CID 145285260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).