DWLNBJVILANYGS-NQCNTLBGSA-N

Name: DWLNBJVILANYGS-NQCNTLBGSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₇H₂₆F₃N₇O₃S — CID 142400443

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol

SMILESCc1sc2c(c1C)C(c1ccccc1)=N[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)C(O)N2

InChIInChI=1S/C27H26F3N7O3S/c1-14-15(2)41-25-19(14)20(16-6-4-3-5-7-16)32-22(23(38)34-25)33-26-36-35-24(40-26)21-18(37-8-10-39-11-9-37)12-17(13-31-21)27(28,29)30/h3-7,12-13,22-23,34,38H,8-11H2,1-2H3,(H,33,36)/t22-,23?/m0/s1

InChIKeyDWLNBJVILANYGS-NQCNTLBGSA-N

MW585.61 g/mol

LogP4.68

Rot. Bonds5

About DWLNBJVILANYGS-NQCNTLBGSA-N

DWLNBJVILANYGS-NQCNTLBGSA-N (PubChem CID 142400443) has the molecular formula C₂₇H₂₆F₃N₇O₃S and a molecular weight of 585.61 g/mol. Its IUPAC name is (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol.

Molecular Properties

Compound Name	DWLNBJVILANYGS-NQCNTLBGSA-N
PubChem CID	142400443
Molecular Formula	C₂₇H₂₆F₃N₇O₃S
Molecular Weight	585.61 g/mol
Exact Mass	585.18
IUPAC Name	(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol
SMILES	Cc1sc2c(c1C)C(c1ccccc1)=N[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)C(O)N2
InChI	InChI=1S/C27H26F3N7O3S/c1-14-15(2)41-25-19(14)20(16-6-4-3-5-7-16)32-22(23(38)34-25)33-26-36-35-24(40-26)21-18(37-8-10-39-11-9-37)12-17(13-31-21)27(28,29)30/h3-7,12-13,22-23,34,38H,8-11H2,1-2H3,(H,33,36)/t22-,23?/m0/s1
InChIKey	DWLNBJVILANYGS-NQCNTLBGSA-N
XLogP	4.68
TPSA	120.93 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of DWLNBJVILANYGS-NQCNTLBGSA-N?

The IUPAC name of DWLNBJVILANYGS-NQCNTLBGSA-N (CID 142400443) is (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol.

What is the SMILES notation for DWLNBJVILANYGS-NQCNTLBGSA-N?

The canonical SMILES for DWLNBJVILANYGS-NQCNTLBGSA-N is Cc1sc2c(c1C)C(c1ccccc1)=N[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)C(O)N2.

What is the InChIKey of DWLNBJVILANYGS-NQCNTLBGSA-N?

The InChIKey is DWLNBJVILANYGS-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H26F3N7O3S/c1-14-15(2)41-25-19(14)20(16-6-4-3-5-7-16)32-22(23(38)34-25)33-26-36-35-24(40-26)21-18(37-8-10-39-11-9-37)12-17(13-31-21)27(28,29)30/h3-7,12-13,22-23,34,38H,8-11H2,1-2H3,(H,33,36)/t22-,23?/m0/s1.

What are the key properties of DWLNBJVILANYGS-NQCNTLBGSA-N?

DWLNBJVILANYGS-NQCNTLBGSA-N has a molecular weight of 585.61 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for DWLNBJVILANYGS-NQCNTLBGSA-N is sourced from PubChem (CID 142400443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 142400443 — identifiers, structure, computed properties (public domain)

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