4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile

C27H32N4O3S — CID 87439523

IUPAC4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile
SMILESCNc1nc(-c2ccc(OCCCCCOc3ccc(C#N)cc3)cc2)c(CN2CCOCC2)s1
InChIInChI=1S/C27H32N4O3S/c1-29-27-30-26(25(35-27)20-31-13-17-32-18-14-31)22-7-11-24(12-8-22)34-16-4-2-3-15-33-23-9-5-21(19-28)6-10-23/h5-12H,2-4,13-18,20H2,1H3,(H,29,30)
InChIKeyGTEDQQJKARQHOV-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.18
Rot. Bonds12

About 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile

4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile (PubChem CID 87439523) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile
PubChem CID87439523
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile
SMILESCNc1nc(-c2ccc(OCCCCCOc3ccc(C#N)cc3)cc2)c(CN2CCOCC2)s1
InChIInChI=1S/C27H32N4O3S/c1-29-27-30-26(25(35-27)20-31-13-17-32-18-14-31)22-7-11-24(12-8-22)34-16-4-2-3-15-33-23-9-5-21(19-28)6-10-23/h5-12H,2-4,13-18,20H2,1H3,(H,29,30)
InChIKeyGTEDQQJKARQHOV-UHFFFAOYSA-N
XLogP5.18
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?
The IUPAC name of 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile (CID 87439523) is 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile.
What is the SMILES notation for 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?
The canonical SMILES for 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile is CNc1nc(-c2ccc(OCCCCCOc3ccc(C#N)cc3)cc2)c(CN2CCOCC2)s1.
What is the InChIKey of 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?
The InChIKey is GTEDQQJKARQHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-29-27-30-26(25(35-27)20-31-13-17-32-18-14-31)22-7-11-24(12-8-22)34-16-4-2-3-15-33-23-9-5-21(19-28)6-10-23/h5-12H,2-4,13-18,20H2,1H3,(H,29,30).
What are the key properties of 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?
4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile has a molecular weight of 492.65 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[2-(methylamino)-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile is sourced from PubChem (CID 87439523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).