2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol

C27H32F3N5O4S2 — CID 170317566

IUPAC2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol
SMILESCCc1cc(N2CCCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
InChIInChI=1S/C27H32F3N5O4S2/c1-2-18-14-19(35-7-3-6-34(8-9-35)10-11-36)4-5-21(18)32-26-31-16-20(27(28,29)30)25(33-26)22-15-24-23(40-22)17-39-12-13-41(24,37)38/h4-5,14-16,36H,2-3,6-13,17H2,1H3,(H,31,32,33)
InChIKeyYZYMZJPAJUXWPN-UHFFFAOYSA-N
MW611.71 g/mol
LogP4.34
Rot. Bonds7

About 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol

2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 170317566) has the molecular formula C27H32F3N5O4S2 and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol
PubChem CID170317566
Molecular FormulaC27H32F3N5O4S2
Molecular Weight611.71 g/mol
Exact Mass611.18
IUPAC Name2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol
SMILESCCc1cc(N2CCCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
InChIInChI=1S/C27H32F3N5O4S2/c1-2-18-14-19(35-7-3-6-34(8-9-35)10-11-36)4-5-21(18)32-26-31-16-20(27(28,29)30)25(33-26)22-15-24-23(40-22)17-39-12-13-41(24,37)38/h4-5,14-16,36H,2-3,6-13,17H2,1H3,(H,31,32,33)
InChIKeyYZYMZJPAJUXWPN-UHFFFAOYSA-N
XLogP4.34
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.71
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol (CID 170317566) is 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol is CCc1cc(N2CCCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1.
What is the InChIKey of 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is YZYMZJPAJUXWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O4S2/c1-2-18-14-19(35-7-3-6-34(8-9-35)10-11-36)4-5-21(18)32-26-31-16-20(27(28,29)30)25(33-26)22-15-24-23(40-22)17-39-12-13-41(24,37)38/h4-5,14-16,36H,2-3,6-13,17H2,1H3,(H,31,32,33).
What are the key properties of 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 611.71 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 2-[4-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 170317566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).