[1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol

C25H28F3N5O2S — CID 155467560

IUPAC[1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(O)c1cnc(N2CCc3noc(C(F)(F)F)c3C2)s1
InChIInChI=1S/C25H28F3N5O2S/c1-2-3-6-16(11-15-12-29-19-8-5-4-7-17(15)19)31-23(34)21-13-30-24(36-21)33-10-9-20-18(14-33)22(35-32-20)25(26,27)28/h4-5,7-8,12-13,16,23,29,31,34H,2-3,6,9-11,14H2,1H3
InChIKeyLVDSDPKILZMZQB-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.58
Rot. Bonds9

About [1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol

[1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol (PubChem CID 155467560) has the molecular formula C25H28F3N5O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol
PubChem CID155467560
Molecular FormulaC25H28F3N5O2S
Molecular Weight519.59 g/mol
Exact Mass519.19
IUPAC Name[1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(O)c1cnc(N2CCc3noc(C(F)(F)F)c3C2)s1
InChIInChI=1S/C25H28F3N5O2S/c1-2-3-6-16(11-15-12-29-19-8-5-4-7-17(15)19)31-23(34)21-13-30-24(36-21)33-10-9-20-18(14-33)22(35-32-20)25(26,27)28/h4-5,7-8,12-13,16,23,29,31,34H,2-3,6,9-11,14H2,1H3
InChIKeyLVDSDPKILZMZQB-UHFFFAOYSA-N
XLogP5.58
TPSA90.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol?
The IUPAC name of [1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol (CID 155467560) is [1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol is CCCCC(Cc1c[nH]c2ccccc12)NC(O)c1cnc(N2CCc3noc(C(F)(F)F)c3C2)s1.
What is the InChIKey of [1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol?
The InChIKey is LVDSDPKILZMZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2S/c1-2-3-6-16(11-15-12-29-19-8-5-4-7-17(15)19)31-23(34)21-13-30-24(36-21)33-10-9-20-18(14-33)22(35-32-20)25(26,27)28/h4-5,7-8,12-13,16,23,29,31,34H,2-3,6,9-11,14H2,1H3.
What are the key properties of [1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol?
[1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol has a molecular weight of 519.59 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)hexan-2-ylamino]-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 155467560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).