N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide

C26H28F3N5O5S — CID 178075550

IUPACN-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide
SMILESCn1cc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCCCC2CNCCS2(O)O)ccc1=O
InChIInChI=1S/C26H28F3N5O5S/c1-34-16-17(5-9-24(34)36)4-8-23(35)32-20-13-18(25-31-15-22(33-25)26(27,28)29)6-7-21(20)39-11-2-3-19-14-30-10-12-40(19,37)38/h5-7,9,13,15-16,19,30,37-38H,2-3,10-12,14H2,1H3,(H,31,33)(H,32,35)
InChIKeyPBEGWZBSXMMCIF-UHFFFAOYSA-N
MW579.60 g/mol
LogP3.67
Rot. Bonds7

About N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide

N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide (PubChem CID 178075550) has the molecular formula C26H28F3N5O5S and a molecular weight of 579.60 g/mol. Its IUPAC name is N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide
PubChem CID178075550
Molecular FormulaC26H28F3N5O5S
Molecular Weight579.60 g/mol
Exact Mass579.18
IUPAC NameN-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide
SMILESCn1cc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCCCC2CNCCS2(O)O)ccc1=O
InChIInChI=1S/C26H28F3N5O5S/c1-34-16-17(5-9-24(34)36)4-8-23(35)32-20-13-18(25-31-15-22(33-25)26(27,28)29)6-7-21(20)39-11-2-3-19-14-30-10-12-40(19,37)38/h5-7,9,13,15-16,19,30,37-38H,2-3,10-12,14H2,1H3,(H,31,33)(H,32,35)
InChIKeyPBEGWZBSXMMCIF-UHFFFAOYSA-N
XLogP3.67
TPSA141.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.60
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide?
The IUPAC name of N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide (CID 178075550) is N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide.
What is the SMILES notation for N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide?
The canonical SMILES for N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide is Cn1cc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCCCC2CNCCS2(O)O)ccc1=O.
What is the InChIKey of N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide?
The InChIKey is PBEGWZBSXMMCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5S/c1-34-16-17(5-9-24(34)36)4-8-23(35)32-20-13-18(25-31-15-22(33-25)26(27,28)29)6-7-21(20)39-11-2-3-19-14-30-10-12-40(19,37)38/h5-7,9,13,15-16,19,30,37-38H,2-3,10-12,14H2,1H3,(H,31,33)(H,32,35).
What are the key properties of N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide?
N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide has a molecular weight of 579.60 g/mol, XLogP of 3.67, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide is sourced from PubChem (CID 178075550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).